3-[1-(2,3-diphenylquinoxaline-6-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one

C33H27N5O2 — CID 44763806

IUPAC3-[1-(2,3-diphenylquinoxaline-6-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=C(c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C33H27N5O2/c39-32(37-19-17-25(18-20-37)38-29-14-8-7-13-27(29)36-33(38)40)24-15-16-26-28(21-24)35-31(23-11-5-2-6-12-23)30(34-26)22-9-3-1-4-10-22/h1-16,21,25H,17-20H2,(H,36,40)
InChIKeyTXGPVMBXERWDGB-UHFFFAOYSA-N
MW525.61 g/mol
LogP6.08
Rot. Bonds4

About 3-[1-(2,3-diphenylquinoxaline-6-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-(2,3-diphenylquinoxaline-6-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 44763806) has the molecular formula C33H27N5O2 and a molecular weight of 525.61 g/mol. Its IUPAC name is 3-[1-(2,3-diphenylquinoxaline-6-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-(2,3-diphenylquinoxaline-6-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID44763806
Molecular FormulaC33H27N5O2
Molecular Weight525.61 g/mol
Exact Mass525.22
IUPAC Name3-[1-(2,3-diphenylquinoxaline-6-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=C(c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C33H27N5O2/c39-32(37-19-17-25(18-20-37)38-29-14-8-7-13-27(29)36-33(38)40)24-15-16-26-28(21-24)35-31(23-11-5-2-6-12-23)30(34-26)22-9-3-1-4-10-22/h1-16,21,25H,17-20H2,(H,36,40)
InChIKeyTXGPVMBXERWDGB-UHFFFAOYSA-N
XLogP6.08
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.61
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Borussertib
CID 122668091
1-(1-{[4-(3-phenylquinoxalin-2-yl)phenyl]methyl}piperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 9871034
3-(4-((4-(2-Oxo-2,3-dihydro-1H-benzo[D]imidazol-1-YL)piperidin-1-YL)methyl)phenyl)-2-phenylquinoxaline-6-carboxylic acid
CID 10196532
2-(4-{[4-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)piperidin-1-yl]methyl}phenyl)-3-phenylquinoxaline-6-carboxylic acid
CID 21103197
17-Amino-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one
CID 56968045
9-methyl-N-[3-[methyl-[3-[(9-methylphenazine-1-carbonyl)amino]propyl]amino]propyl]phenazine-1-carboxamide
CID 10054059
N-[4-[methyl-[(10R)-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-10-yl]amino]butyl]-1H-indole-2-carboxamide
CID 127046922
N-[4-[[(10R)-2-oxo-3-propyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-10-yl]-propylamino]butyl]-1H-indole-2-carboxamide
CID 137653034
7,9-dimethyl-11-(4-methylphenyl)-6-propylpyrimido[4',5':3,4]pyrrolo[1,2-a]quinoxaline-8,10(7H,9H)-dione
CID 5014915
6-butyl-7,9-dimethyl-11-(4-methylphenyl)pyrimido[4',5':3,4]pyrrolo[1,2-a]quinoxaline-8,10(7H,9H)-dione
CID 5014916
7,9-dimethyl-11-(3-methylphenyl)-6-propylpyrimido[4',5':3,4]pyrrolo[1,2-a]quinoxaline-8,10(7H,9H)-dione
CID 5015183
2,3-Diphenyl-6-(1-piperidinylcarbonyl)quinoxaline
CID 1230006

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,3-diphenylquinoxaline-6-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-(2,3-diphenylquinoxaline-6-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one (CID 44763806) is 3-[1-(2,3-diphenylquinoxaline-6-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-(2,3-diphenylquinoxaline-6-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-(2,3-diphenylquinoxaline-6-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one is O=C(c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.
What is the InChIKey of 3-[1-(2,3-diphenylquinoxaline-6-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is TXGPVMBXERWDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N5O2/c39-32(37-19-17-25(18-20-37)38-29-14-8-7-13-27(29)36-33(38)40)24-15-16-26-28(21-24)35-31(23-11-5-2-6-12-23)30(34-26)22-9-3-1-4-10-22/h1-16,21,25H,17-20H2,(H,36,40).
What are the key properties of 3-[1-(2,3-diphenylquinoxaline-6-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-(2,3-diphenylquinoxaline-6-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 525.61 g/mol, XLogP of 6.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,3-diphenylquinoxaline-6-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 44763806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).