4-[[[(1R)-1-cyclohexylethyl]amino]-hydroxymethyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

C17H25N3O2 — CID 145081509

IUPAC4-[[[(1R)-1-cyclohexylethyl]amino]-hydroxymethyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESC[C@@H](NC(O)c1cn(C)c(=O)c2[nH]ccc12)C1CCCCC1
InChIInChI=1S/C17H25N3O2/c1-11(12-6-4-3-5-7-12)19-16(21)14-10-20(2)17(22)15-13(14)8-9-18-15/h8-12,16,18-19,21H,3-7H2,1-2H3/t11-,16?/m1/s1
InChIKeyQDDQMFDFLADHQY-ZVDHGWRTSA-N
MW303.41 g/mol
LogP2.42
Rot. Bonds4

About 4-[[[(1R)-1-cyclohexylethyl]amino]-hydroxymethyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

4-[[[(1R)-1-cyclohexylethyl]amino]-hydroxymethyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 145081509) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 4-[[[(1R)-1-cyclohexylethyl]amino]-hydroxymethyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name4-[[[(1R)-1-cyclohexylethyl]amino]-hydroxymethyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID145081509
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name4-[[[(1R)-1-cyclohexylethyl]amino]-hydroxymethyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESC[C@@H](NC(O)c1cn(C)c(=O)c2[nH]ccc12)C1CCCCC1
InChIInChI=1S/C17H25N3O2/c1-11(12-6-4-3-5-7-12)19-16(21)14-10-20(2)17(22)15-13(14)8-9-18-15/h8-12,16,18-19,21H,3-7H2,1-2H3/t11-,16?/m1/s1
InChIKeyQDDQMFDFLADHQY-ZVDHGWRTSA-N
XLogP2.42
TPSA70.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[2-(cycloheptylamino)-5-methylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135226830
4-[2-(cyclooctylamino)-5-methylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135226805
N-[(4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-4-carboxamide
CID 145081572
4-[2-(cyclohexylamino)-5-(methylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135227144
4-[2-(cycloheptylamino)-5-(propan-2-ylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135227206
4-(4-aminophenyl)-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 121334596
6-methyl-4-[4-(4-methylpiperidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one
CID 121334620
1-cyclohexyl-N-(1-cyclopentylethyl)ethanamine
CID 62633016
N-[1-(5-cyanopyrimidin-2-yl)piperidin-4-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-4-carboxamide
CID 121338389
tert-butyl 3-[(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-4-carbonyl)amino]pyrrolidine-1-carboxylate;molecular hydrogen
CID 145081230
6-methyl-N-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]-7-oxo-1H-pyrrolo[2,3-c]pyridine-4-carboxamide
CID 121338208
4-[2-(cyclopropylmethylamino)-5-ethylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135227160

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1R)-1-cyclohexylethyl]amino]-hydroxymethyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 4-[[[(1R)-1-cyclohexylethyl]amino]-hydroxymethyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (CID 145081509) is 4-[[[(1R)-1-cyclohexylethyl]amino]-hydroxymethyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 4-[[[(1R)-1-cyclohexylethyl]amino]-hydroxymethyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 4-[[[(1R)-1-cyclohexylethyl]amino]-hydroxymethyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is C[C@@H](NC(O)c1cn(C)c(=O)c2[nH]ccc12)C1CCCCC1.
What is the InChIKey of 4-[[[(1R)-1-cyclohexylethyl]amino]-hydroxymethyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is QDDQMFDFLADHQY-ZVDHGWRTSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-11(12-6-4-3-5-7-12)19-16(21)14-10-20(2)17(22)15-13(14)8-9-18-15/h8-12,16,18-19,21H,3-7H2,1-2H3/t11-,16?/m1/s1.
What are the key properties of 4-[[[(1R)-1-cyclohexylethyl]amino]-hydroxymethyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
4-[[[(1R)-1-cyclohexylethyl]amino]-hydroxymethyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 303.41 g/mol, XLogP of 2.42, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1R)-1-cyclohexylethyl]amino]-hydroxymethyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 145081509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).