3-[1-[[4-[6-(4-methylpiperazine-1-carbonyl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

C39H39N7O2 — CID 21103113

IUPAC3-[1-[[4-[6-(4-methylpiperazine-1-carbonyl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCN1CCN(C(=O)c2ccc3nc(-c4ccc(CN5CCC(n6c(=O)[nH]c7ccccc76)CC5)cc4)c(-c4ccccc4)nc3c2)CC1
InChIInChI=1S/C39H39N7O2/c1-43-21-23-45(24-22-43)38(47)30-15-16-32-34(25-30)41-36(28-7-3-2-4-8-28)37(40-32)29-13-11-27(12-14-29)26-44-19-17-31(18-20-44)46-35-10-6-5-9-33(35)42-39(46)48/h2-16,25,31H,17-24,26H2,1H3,(H,42,48)
InChIKeyOKPIYDCFCNAZSW-UHFFFAOYSA-N
MW637.79 g/mol
LogP5.83
Rot. Bonds6

About 3-[1-[[4-[6-(4-methylpiperazine-1-carbonyl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[[4-[6-(4-methylpiperazine-1-carbonyl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 21103113) has the molecular formula C39H39N7O2 and a molecular weight of 637.79 g/mol. Its IUPAC name is 3-[1-[[4-[6-(4-methylpiperazine-1-carbonyl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[[4-[6-(4-methylpiperazine-1-carbonyl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID21103113
Molecular FormulaC39H39N7O2
Molecular Weight637.79 g/mol
Exact Mass637.32
IUPAC Name3-[1-[[4-[6-(4-methylpiperazine-1-carbonyl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCN1CCN(C(=O)c2ccc3nc(-c4ccc(CN5CCC(n6c(=O)[nH]c7ccccc76)CC5)cc4)c(-c4ccccc4)nc3c2)CC1
InChIInChI=1S/C39H39N7O2/c1-43-21-23-45(24-22-43)38(47)30-15-16-32-34(25-30)41-36(28-7-3-2-4-8-28)37(40-32)29-13-11-27(12-14-29)26-44-19-17-31(18-20-44)46-35-10-6-5-9-33(35)42-39(46)48/h2-16,25,31H,17-24,26H2,1H3,(H,42,48)
InChIKeyOKPIYDCFCNAZSW-UHFFFAOYSA-N
XLogP5.83
TPSA90.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.79
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-[6-(4-methylpiperazine-1-carbonyl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[[4-[6-(4-methylpiperazine-1-carbonyl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 21103113) is 3-[1-[[4-[6-(4-methylpiperazine-1-carbonyl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[[4-[6-(4-methylpiperazine-1-carbonyl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[[4-[6-(4-methylpiperazine-1-carbonyl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is CN1CCN(C(=O)c2ccc3nc(-c4ccc(CN5CCC(n6c(=O)[nH]c7ccccc76)CC5)cc4)c(-c4ccccc4)nc3c2)CC1.
What is the InChIKey of 3-[1-[[4-[6-(4-methylpiperazine-1-carbonyl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is OKPIYDCFCNAZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N7O2/c1-43-21-23-45(24-22-43)38(47)30-15-16-32-34(25-30)41-36(28-7-3-2-4-8-28)37(40-32)29-13-11-27(12-14-29)26-44-19-17-31(18-20-44)46-35-10-6-5-9-33(35)42-39(46)48/h2-16,25,31H,17-24,26H2,1H3,(H,42,48).
What are the key properties of 3-[1-[[4-[6-(4-methylpiperazine-1-carbonyl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[[4-[6-(4-methylpiperazine-1-carbonyl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 637.79 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[4-[6-(4-methylpiperazine-1-carbonyl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 21103113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).