6-hydroxy-N-methylmyosmine

AlkaPlorer ID: AK111468

Synonym: '6-hydroxy-N-methylmyosmine', '6-hydroxy-N-methylmyosmine(1+)'

IUPAC Name: 5-(1-methyl-2,3-dihydropyrrol-5-yl)-1H-pyridin-2-one

Structure

SMILES: CN1CCC=C1C1=CC=C(O)N=C1

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InChI: InChI=1S/C10H12N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h3-5,7H,2,6H2,1H3,(H,11,13)

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InChIKey: LWGKCPAYDQWMMS-UHFFFAOYSA-N

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Reference

PubChem CID: 52944012

CAS: 68104-57-4

NPASS: NPC322584

COCONUT: CNP0082292

Properties Information

Molecule Weight: 176.219

TPSA: 36.36

MolLogP: 1.4635999999999998

Number of H-Donors: 1

Number of H-Acceptors: 3

RingCount: 2

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT010542 CN1CCC=C1c1ccc(O)nc1>>CNCCCC(=O)c1ccc(O)nc1 RXN-16527
AKRT010550 CN1CCC[C@@H]1c1ccc(O)nc1>>CN1CCC=C1c1ccc(O)nc1 RXN-16528
AKRT010557 CN1CCC[C@H]1c1ccc(O)nc1>>CN1CCC=C1c1ccc(O)nc1 RXN-16526