3-[1-[[4-[6-(4-methylpiperazine-1-carbonyl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[7-(4-methylpiperazine-1-carbonyl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

C78H78N14O4 — CID 25020796

IUPAC3-[1-[[4-[6-(4-methylpiperazine-1-carbonyl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[7-(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.CN1CCN(C(=O)c2ccc3nc(-c4ccccc4)c(-c4ccc(CN5CCC(n6c(=O)[nH]c7ccccc76)CC5)cc4)nc3c2)CC1
InChIInChI=1S/2C39H39N7O2/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;1-43-21-23-45(24-22-43)38(47)30-15-16-32-34(25-30)41-37(36(40-32)28-7-3-2-4-8-28)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*2-16,25,31H,17-24,26H2,1H3,(H,42,48)
InChIKeyNXCCJGIJZYRCCH-UHFFFAOYSA-N
MW1275.58 g/mol
LogP11.66
Rot. Bonds12

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-[7-(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;3-[1-[[4-[7-(4-methylpiperazine-1-carbonyl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 25020796) has the molecular formula C78H78N14O4 and a molecular weight of 1275.58 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;3-[1-[[4-[7-(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;3-[1-[[4-[7-(4-methylpiperazine-1-carbonyl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID25020796
Molecular FormulaC78H78N14O4
Molecular Weight1275.58 g/mol
Exact Mass1274.63
IUPAC Name3-[1-[[4-[6-(4-methylpiperazine-1-carbonyl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[7-(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.CN1CCN(C(=O)c2ccc3nc(-c4ccccc4)c(-c4ccc(CN5CCC(n6c(=O)[nH]c7ccccc76)CC5)cc4)nc3c2)CC1
InChIInChI=1S/2C39H39N7O2/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;1-43-21-23-45(24-22-43)38(47)30-15-16-32-34(25-30)41-37(36(40-32)28-7-3-2-4-8-28)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*2-16,25,31H,17-24,26H2,1H3,(H,42,48)
InChIKeyNXCCJGIJZYRCCH-UHFFFAOYSA-N
XLogP11.66
TPSA180.72 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001275.58
LogP ≤ 511.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 3-[1-[[4-[6-(4-methylpiperazine-1-carbonyl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[7-(4-methylpiperazine-1-carbonyl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one with MolForge

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Related Compounds

n-[2-(Diethylamino)ethyl]-2-(4-{[4-(2-oxo-2,3-dihydro-1h-benzimidazol-1-yl)piperidin-1-yl]methyl}phenyl)-3-phenylquinoxaline-6-carboxamide
CID 10055074
Merck-22-6
CID 10240275
N-[(4aS,5R)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]-1H-indole-2-carboxamide;N-[(4aR,5S)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]-1H-indole-2-carboxamide
CID 56669462
5-[3-(4-fluorophenyl)-7-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]quinoxalin-2-yl]pentanoic acid
CID 89895603
2-[(3S)-1-acetylpiperidin-3-yl]-7-[4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethyl]piperazin-1-yl]phenyl]-3-fluoro-N,N,1-trimethylindole-5-carboxamide
CID 176933165
copper(1+);bis(2-N,9-N-diethyl-2-N,9-N-bis(4-methylphenyl)-1,10-phenanthroline-2,9-dicarboxamide);nitrate
CID 139164631
3-[1-(2,3-diphenylquinoxaline-6-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 44763806
N-[2-[3-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxalin-6-yl]ethyl]acetamide
CID 10312254
3-[1-[[4-[6-(4-methylpiperazine-1-carbonyl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 21103113
3-[1-[[4-(7-benzoyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 21103115
3-[1-[[4-(6-benzoyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 21103116
3-[1-[[4-[7-(4-methylpiperazine-1-carbonyl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 21103121

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;3-[1-[[4-[7-(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;3-[1-[[4-[7-(4-methylpiperazine-1-carbonyl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 25020796) is 3-[1-[[4-[6-(4-methylpiperazine-1-carbonyl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[7-(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;3-[1-[[4-[7-(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;3-[1-[[4-[7-(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.CN1CCN(C(=O)c2ccc3nc(-c4ccccc4)c(-c4ccc(CN5CCC(n6c(=O)[nH]c7ccccc76)CC5)cc4)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;3-[1-[[4-[7-(4-methylpiperazine-1-carbonyl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is NXCCJGIJZYRCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C39H39N7O2/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;1-43-21-23-45(24-22-43)38(47)30-15-16-32-34(25-30)41-37(36(40-32)28-7-3-2-4-8-28)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*2-16,25,31H,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-[7-(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;3-[1-[[4-[7-(4-methylpiperazine-1-carbonyl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 1275.58 g/mol, XLogP of 11.66, 12 rotatable bonds, 2 hydrogen bond donors, and 14 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;3-[1-[[4-[7-(4-methylpiperazine-1-carbonyl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 25020796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).