6-[(1S,2S)-2-hydroxycyclohexyl]-3-[(3-methoxyphenyl)methyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one

C22H26N2O3 — CID 138668962

IUPAC6-[(1S,2S)-2-hydroxycyclohexyl]-3-[(3-methoxyphenyl)methyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1cccc(Cc2cc3c(nc2C)CN([C@H]2CCCC[C@@H]2O)C3=O)c1
InChIInChI=1S/C22H26N2O3/c1-14-16(10-15-6-5-7-17(11-15)27-2)12-18-19(23-14)13-24(22(18)26)20-8-3-4-9-21(20)25/h5-7,11-12,20-21,25H,3-4,8-10,13H2,1-2H3/t20-,21-/m0/s1
InChIKeyISRTXYQCPDPVGY-SFTDATJTSA-N
MW366.46 g/mol
LogP3.25
Rot. Bonds4

About 6-[(1S,2S)-2-hydroxycyclohexyl]-3-[(3-methoxyphenyl)methyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one

6-[(1S,2S)-2-hydroxycyclohexyl]-3-[(3-methoxyphenyl)methyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 138668962) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 6-[(1S,2S)-2-hydroxycyclohexyl]-3-[(3-methoxyphenyl)methyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name6-[(1S,2S)-2-hydroxycyclohexyl]-3-[(3-methoxyphenyl)methyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID138668962
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name6-[(1S,2S)-2-hydroxycyclohexyl]-3-[(3-methoxyphenyl)methyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1cccc(Cc2cc3c(nc2C)CN([C@H]2CCCC[C@@H]2O)C3=O)c1
InChIInChI=1S/C22H26N2O3/c1-14-16(10-15-6-5-7-17(11-15)27-2)12-18-19(23-14)13-24(22(18)26)20-8-3-4-9-21(20)25/h5-7,11-12,20-21,25H,3-4,8-10,13H2,1-2H3/t20-,21-/m0/s1
InChIKeyISRTXYQCPDPVGY-SFTDATJTSA-N
XLogP3.25
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[(1S,2S)-2-hydroxycyclohexyl]-3-[(3-methoxyphenyl)methyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1S,2S)-2-hydroxycyclopentyl]-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one
CID 118468393
4-chloro-2-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-methoxyphenyl)methyl]-5-methyl-3H-isoindol-1-one
CID 118468192
6-cyclohexyl-2-methyl-3-[(6-methyl-3-pyridinyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 142597987
2-(2-hydroxycyclohexyl)-5-[(6-methoxy-3-pyridinyl)methyl]-1H-benzo[e]isoindol-3-one
CID 56643986
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(3-methoxyphenyl)methyl]-10-methyl-9H-pyrido[3,2-h]quinazolin-4-one
CID 71014205
4-cyclopentyl-2-[(3-methoxyphenyl)methyl]-1H-pyrimidin-6-one
CID 136729467
N-[(6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-phenoxyacetamide
CID 56865762
N-[(6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-3-phenylpropanamide
CID 56878673
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-methoxyphenyl)methyl]-7,8-dimethylquinazolin-4-one
CID 135309376
2-fluoro-4-[[2-[(1S,2S)-2-hydroxycyclopentyl]-6,7-dimethyl-3-oxo-1H-isoindol-5-yl]methyl]-N-methylbenzamide
CID 118468295
5-chloro-2-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
CID 118468178
2-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-5-(trifluoromethyl)-3H-isoindol-1-one
CID 144950849

Frequently Asked Questions

What is the IUPAC name of 6-[(1S,2S)-2-hydroxycyclohexyl]-3-[(3-methoxyphenyl)methyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 6-[(1S,2S)-2-hydroxycyclohexyl]-3-[(3-methoxyphenyl)methyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one (CID 138668962) is 6-[(1S,2S)-2-hydroxycyclohexyl]-3-[(3-methoxyphenyl)methyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 6-[(1S,2S)-2-hydroxycyclohexyl]-3-[(3-methoxyphenyl)methyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 6-[(1S,2S)-2-hydroxycyclohexyl]-3-[(3-methoxyphenyl)methyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one is COc1cccc(Cc2cc3c(nc2C)CN([C@H]2CCCC[C@@H]2O)C3=O)c1.
What is the InChIKey of 6-[(1S,2S)-2-hydroxycyclohexyl]-3-[(3-methoxyphenyl)methyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is ISRTXYQCPDPVGY-SFTDATJTSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-14-16(10-15-6-5-7-17(11-15)27-2)12-18-19(23-14)13-24(22(18)26)20-8-3-4-9-21(20)25/h5-7,11-12,20-21,25H,3-4,8-10,13H2,1-2H3/t20-,21-/m0/s1.
What are the key properties of 6-[(1S,2S)-2-hydroxycyclohexyl]-3-[(3-methoxyphenyl)methyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
6-[(1S,2S)-2-hydroxycyclohexyl]-3-[(3-methoxyphenyl)methyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 366.46 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S,2S)-2-hydroxycyclohexyl]-3-[(3-methoxyphenyl)methyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 138668962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).