N-[1-(cyclopropylmethyl)-6-(3-hydroxyphenyl)-2-oxoazepan-3-yl]formamide;ethane;1-(1-methylpiperidin-4-yl)-3H-imidazo[4,5-b]pyridin-2-one

C31H44N6O4 — CID 142954007

IUPACN-[1-(cyclopropylmethyl)-6-(3-hydroxyphenyl)-2-oxoazepan-3-yl]formamide;ethane;1-(1-methylpiperidin-4-yl)-3H-imidazo[4,5-b]pyridin-2-one
SMILESCC.CN1CCC(n2c(=O)[nH]c3ncccc32)CC1.O=CNC1CCC(c2cccc(O)c2)CN(CC2CC2)C1=O
InChIInChI=1S/C17H22N2O3.C12H16N4O.C2H6/c20-11-18-16-7-6-14(13-2-1-3-15(21)8-13)10-19(17(16)22)9-12-4-5-12;1-15-7-4-9(5-8-15)16-10-3-2-6-13-11(10)14-12(16)17;1-2/h1-3,8,11-12,14,16,21H,4-7,9-10H2,(H,18,20);2-3,6,9H,4-5,7-8H2,1H3,(H,13,14,17);1-2H3
InChIKeyJKMIIBYSSNLKGX-UHFFFAOYSA-N
MW564.73 g/mol
LogP3.64
Rot. Bonds6

About N-[1-(cyclopropylmethyl)-6-(3-hydroxyphenyl)-2-oxoazepan-3-yl]formamide;ethane;1-(1-methylpiperidin-4-yl)-3H-imidazo[4,5-b]pyridin-2-one

N-[1-(cyclopropylmethyl)-6-(3-hydroxyphenyl)-2-oxoazepan-3-yl]formamide;ethane;1-(1-methylpiperidin-4-yl)-3H-imidazo[4,5-b]pyridin-2-one (PubChem CID 142954007) has the molecular formula C31H44N6O4 and a molecular weight of 564.73 g/mol. Its IUPAC name is N-[1-(cyclopropylmethyl)-6-(3-hydroxyphenyl)-2-oxoazepan-3-yl]formamide;ethane;1-(1-methylpiperidin-4-yl)-3H-imidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound NameN-[1-(cyclopropylmethyl)-6-(3-hydroxyphenyl)-2-oxoazepan-3-yl]formamide;ethane;1-(1-methylpiperidin-4-yl)-3H-imidazo[4,5-b]pyridin-2-one
PubChem CID142954007
Molecular FormulaC31H44N6O4
Molecular Weight564.73 g/mol
Exact Mass564.34
IUPAC NameN-[1-(cyclopropylmethyl)-6-(3-hydroxyphenyl)-2-oxoazepan-3-yl]formamide;ethane;1-(1-methylpiperidin-4-yl)-3H-imidazo[4,5-b]pyridin-2-one
SMILESCC.CN1CCC(n2c(=O)[nH]c3ncccc32)CC1.O=CNC1CCC(c2cccc(O)c2)CN(CC2CC2)C1=O
InChIInChI=1S/C17H22N2O3.C12H16N4O.C2H6/c20-11-18-16-7-6-14(13-2-1-3-15(21)8-13)10-19(17(16)22)9-12-4-5-12;1-15-7-4-9(5-8-15)16-10-3-2-6-13-11(10)14-12(16)17;1-2/h1-3,8,11-12,14,16,21H,4-7,9-10H2,(H,18,20);2-3,6,9H,4-5,7-8H2,1H3,(H,13,14,17);1-2H3
InChIKeyJKMIIBYSSNLKGX-UHFFFAOYSA-N
XLogP3.64
TPSA123.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.73
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze N-[1-(cyclopropylmethyl)-6-(3-hydroxyphenyl)-2-oxoazepan-3-yl]formamide;ethane;1-(1-methylpiperidin-4-yl)-3H-imidazo[4,5-b]pyridin-2-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

(2S)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]pyrrolidine-2-carboxamide
CID 44345783
N-[5-(2-hydroxyphenyl)-1-methyl-2-oxo-3-pyridinyl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 11848645
N-[5-(4-hydroxyphenyl)-1-methyl-2-oxo-3-pyridinyl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 11848646
N-[(3R)-6-(4-Hydroxyphenyl)-2-oxoazepan-3-yl]-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 23656587
N-[5-(3-hydroxyphenyl)-1-methyl-2-oxo-3-pyridinyl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 44455153
7-[(1S)-1-(3-hydroxyphenyl)ethyl]-5,5-dimethyl-2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-6-one
CID 134130397
N-[(3R)-6-(2-methoxyphenyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 23656750
7-[(1R)-1-(3-hydroxyphenyl)ethyl]-5,5-dimethyl-2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-6-one
CID 134131530
6-(3-hydroxyphenyl)-1-methyl-3H-imidazo[4,5-b]pyridin-2-one
CID 56950727
(2S,5aS,8aR)-6-[(4-hydroxyphenyl)methyl]-1-methyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 45361062
US10617676, Example 450
CID 134494082
(7R)-7-(3-hydroxyphenyl)-3-pyridin-3-yl-6,7-dihydro-4H-imidazo[4,5-b]pyridin-5-one
CID 51973734

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclopropylmethyl)-6-(3-hydroxyphenyl)-2-oxoazepan-3-yl]formamide;ethane;1-(1-methylpiperidin-4-yl)-3H-imidazo[4,5-b]pyridin-2-one?
The IUPAC name of N-[1-(cyclopropylmethyl)-6-(3-hydroxyphenyl)-2-oxoazepan-3-yl]formamide;ethane;1-(1-methylpiperidin-4-yl)-3H-imidazo[4,5-b]pyridin-2-one (CID 142954007) is N-[1-(cyclopropylmethyl)-6-(3-hydroxyphenyl)-2-oxoazepan-3-yl]formamide;ethane;1-(1-methylpiperidin-4-yl)-3H-imidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for N-[1-(cyclopropylmethyl)-6-(3-hydroxyphenyl)-2-oxoazepan-3-yl]formamide;ethane;1-(1-methylpiperidin-4-yl)-3H-imidazo[4,5-b]pyridin-2-one?
The canonical SMILES for N-[1-(cyclopropylmethyl)-6-(3-hydroxyphenyl)-2-oxoazepan-3-yl]formamide;ethane;1-(1-methylpiperidin-4-yl)-3H-imidazo[4,5-b]pyridin-2-one is CC.CN1CCC(n2c(=O)[nH]c3ncccc32)CC1.O=CNC1CCC(c2cccc(O)c2)CN(CC2CC2)C1=O.
What is the InChIKey of N-[1-(cyclopropylmethyl)-6-(3-hydroxyphenyl)-2-oxoazepan-3-yl]formamide;ethane;1-(1-methylpiperidin-4-yl)-3H-imidazo[4,5-b]pyridin-2-one?
The InChIKey is JKMIIBYSSNLKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3.C12H16N4O.C2H6/c20-11-18-16-7-6-14(13-2-1-3-15(21)8-13)10-19(17(16)22)9-12-4-5-12;1-15-7-4-9(5-8-15)16-10-3-2-6-13-11(10)14-12(16)17;1-2/h1-3,8,11-12,14,16,21H,4-7,9-10H2,(H,18,20);2-3,6,9H,4-5,7-8H2,1H3,(H,13,14,17);1-2H3.
What are the key properties of N-[1-(cyclopropylmethyl)-6-(3-hydroxyphenyl)-2-oxoazepan-3-yl]formamide;ethane;1-(1-methylpiperidin-4-yl)-3H-imidazo[4,5-b]pyridin-2-one?
N-[1-(cyclopropylmethyl)-6-(3-hydroxyphenyl)-2-oxoazepan-3-yl]formamide;ethane;1-(1-methylpiperidin-4-yl)-3H-imidazo[4,5-b]pyridin-2-one has a molecular weight of 564.73 g/mol, XLogP of 3.64, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclopropylmethyl)-6-(3-hydroxyphenyl)-2-oxoazepan-3-yl]formamide;ethane;1-(1-methylpiperidin-4-yl)-3H-imidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 142954007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).