4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-methyl-1H-quinolin-2-one

C24H25N5O — CID 135401179

IUPAC4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-methyl-1H-quinolin-2-one
SMILESCc1ccc2[nH]c(=O)c(-c3nc4ccccc4[nH]3)c(N[C@@H]3CN4CCC3CC4)c2c1
InChIInChI=1S/C24H25N5O/c1-14-6-7-17-16(12-14)22(25-20-13-29-10-8-15(20)9-11-29)21(24(30)28-17)23-26-18-4-2-3-5-19(18)27-23/h2-7,12,15,20H,8-11,13H2,1H3,(H,26,27)(H2,25,28,30)/t20-/m1/s1
InChIKeyQDGOUYRFDIGRHK-HXUWFJFHSA-N
MW399.50 g/mol
LogP3.89
Rot. Bonds3

About 4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-methyl-1H-quinolin-2-one

4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-methyl-1H-quinolin-2-one (PubChem CID 135401179) has the molecular formula C24H25N5O and a molecular weight of 399.50 g/mol. Its IUPAC name is 4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-methyl-1H-quinolin-2-one
PubChem CID135401179
Molecular FormulaC24H25N5O
Molecular Weight399.50 g/mol
Exact Mass399.21
IUPAC Name4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-methyl-1H-quinolin-2-one
SMILESCc1ccc2[nH]c(=O)c(-c3nc4ccccc4[nH]3)c(N[C@@H]3CN4CCC3CC4)c2c1
InChIInChI=1S/C24H25N5O/c1-14-6-7-17-16(12-14)22(25-20-13-29-10-8-15(20)9-11-29)21(24(30)28-17)23-26-18-4-2-3-5-19(18)27-23/h2-7,12,15,20H,8-11,13H2,1H3,(H,26,27)(H2,25,28,30)/t20-/m1/s1
InChIKeyQDGOUYRFDIGRHK-HXUWFJFHSA-N
XLogP3.89
TPSA76.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-methyl-1H-quinolin-2-one with MolForge

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Related Compounds

Glasdegib
CID 25166913
Dovitinib
CID 135398510
Chir-124
CID 135399748
3-(1H-benzimidazol-2-yl)-2(1H)-Quinolinone
CID 135402853
2-[1-(propan-2-yl)piperidin-4-yl]-1H-1,3-benzodiazole-4-carboxamide
CID 18428049
2-[1-(propan-2-yl)piperidin-3-yl]-1H-1,3-benzodiazole-4-carboxamide
CID 18428182
4-Amino-7-fluoro-3-[6-(4-methylpiperazinyl)benzimidazol-2-yl]hydroquinolin-2-one
CID 11682611
3-(1H-benzo[d]imidazol-2-yl)-4-(piperidin-4-ylmethylamino)quinolin-2(1H)-one
CID 135674129
4-amino-3-(1H-benzimidazol-2-yl)-5-(4-methylpiperazin-1-yl)-1H-quinolin-2-one
CID 135674133
4-Amino-3-{6-[(4-methylpiperazinyl)carbonyl]benzimidazol-2-yl}hydroquinolin-2-one
CID 135674144
{4-Amino-3-[6-(4-methylpiperazinyl)benzimidazol-2-yl]-2-oxo(6-hydroquinolyl)}-N-benzylcarboxamide
CID 135926090
4-Amino-5-methyl-3-[6-(4-methylpiperazinyl)benzimidazol-2-yl]hydroquinolin-2-one
CID 135926113

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-methyl-1H-quinolin-2-one?
The IUPAC name of 4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-methyl-1H-quinolin-2-one (CID 135401179) is 4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-methyl-1H-quinolin-2-one.
What is the SMILES notation for 4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-methyl-1H-quinolin-2-one?
The canonical SMILES for 4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-methyl-1H-quinolin-2-one is Cc1ccc2[nH]c(=O)c(-c3nc4ccccc4[nH]3)c(N[C@@H]3CN4CCC3CC4)c2c1.
What is the InChIKey of 4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-methyl-1H-quinolin-2-one?
The InChIKey is QDGOUYRFDIGRHK-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H25N5O/c1-14-6-7-17-16(12-14)22(25-20-13-29-10-8-15(20)9-11-29)21(24(30)28-17)23-26-18-4-2-3-5-19(18)27-23/h2-7,12,15,20H,8-11,13H2,1H3,(H,26,27)(H2,25,28,30)/t20-/m1/s1.
What are the key properties of 4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-methyl-1H-quinolin-2-one?
4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-methyl-1H-quinolin-2-one has a molecular weight of 399.50 g/mol, XLogP of 3.89, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 135401179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).