4-(4-methylphenyl)-N-[2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]quinoxalin-6-yl]benzamide

C31H33N5O — CID 66551425

IUPAC4-(4-methylphenyl)-N-[2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]quinoxalin-6-yl]benzamide
SMILESCc1ccc(-c2ccc(C(=O)Nc3ccc4nc(N5CCC[C@H]5CN5CCCC5)cnc4c3)cc2)cc1
InChIInChI=1S/C31H33N5O/c1-22-6-8-23(9-7-22)24-10-12-25(13-11-24)31(37)33-26-14-15-28-29(19-26)32-20-30(34-28)36-18-4-5-27(36)21-35-16-2-3-17-35/h6-15,19-20,27H,2-5,16-18,21H2,1H3,(H,33,37)/t27-/m0/s1
InChIKeyKWGLPCCJAILWSC-MHZLTWQESA-N
MW491.64 g/mol
LogP5.92
Rot. Bonds6

About 4-(4-methylphenyl)-N-[2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]quinoxalin-6-yl]benzamide

4-(4-methylphenyl)-N-[2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]quinoxalin-6-yl]benzamide (PubChem CID 66551425) has the molecular formula C31H33N5O and a molecular weight of 491.64 g/mol. Its IUPAC name is 4-(4-methylphenyl)-N-[2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]quinoxalin-6-yl]benzamide.

Molecular Properties

Compound Name4-(4-methylphenyl)-N-[2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]quinoxalin-6-yl]benzamide
PubChem CID66551425
Molecular FormulaC31H33N5O
Molecular Weight491.64 g/mol
Exact Mass491.27
IUPAC Name4-(4-methylphenyl)-N-[2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]quinoxalin-6-yl]benzamide
SMILESCc1ccc(-c2ccc(C(=O)Nc3ccc4nc(N5CCC[C@H]5CN5CCCC5)cnc4c3)cc2)cc1
InChIInChI=1S/C31H33N5O/c1-22-6-8-23(9-7-22)24-10-12-25(13-11-24)31(37)33-26-14-15-28-29(19-26)32-20-30(34-28)36-18-4-5-27(36)21-35-16-2-3-17-35/h6-15,19-20,27H,2-5,16-18,21H2,1H3,(H,33,37)/t27-/m0/s1
InChIKeyKWGLPCCJAILWSC-MHZLTWQESA-N
XLogP5.92
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.64
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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N-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]quinoxalin-6-yl]-4-[3-(trifluoromethyl)phenyl]benzamide
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4-(4-methylphenyl)-N-[2-(1-methylpiperidin-4-yl)oxy-3-pyrrolidin-1-ylquinoxalin-6-yl]benzamide
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4-methyl-N-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide
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tert-butyl N-[[(2S)-1-(6-aminoquinoxalin-2-yl)piperidin-2-yl]methyl]carbamate
CID 97174229
N-pyridin-3-yl-3-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]benzamide
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4-(4-chlorophenyl)-N-[2-(piperidin-1-ylmethyl)quinolin-6-yl]benzamide
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6-fluoro-N-(4-methylphenyl)quinoline-3-carboxamide
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6-[(4-methylbenzoyl)amino]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)quinoline-4-carboxylic acid
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N-[3-(3-pyrrolidin-1-ylquinoxaline-6-carbonyl)phenyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-N-[2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]quinoxalin-6-yl]benzamide?
The IUPAC name of 4-(4-methylphenyl)-N-[2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]quinoxalin-6-yl]benzamide (CID 66551425) is 4-(4-methylphenyl)-N-[2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]quinoxalin-6-yl]benzamide.
What is the SMILES notation for 4-(4-methylphenyl)-N-[2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]quinoxalin-6-yl]benzamide?
The canonical SMILES for 4-(4-methylphenyl)-N-[2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]quinoxalin-6-yl]benzamide is Cc1ccc(-c2ccc(C(=O)Nc3ccc4nc(N5CCC[C@H]5CN5CCCC5)cnc4c3)cc2)cc1.
What is the InChIKey of 4-(4-methylphenyl)-N-[2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]quinoxalin-6-yl]benzamide?
The InChIKey is KWGLPCCJAILWSC-MHZLTWQESA-N. The full InChI is InChI=1S/C31H33N5O/c1-22-6-8-23(9-7-22)24-10-12-25(13-11-24)31(37)33-26-14-15-28-29(19-26)32-20-30(34-28)36-18-4-5-27(36)21-35-16-2-3-17-35/h6-15,19-20,27H,2-5,16-18,21H2,1H3,(H,33,37)/t27-/m0/s1.
What are the key properties of 4-(4-methylphenyl)-N-[2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]quinoxalin-6-yl]benzamide?
4-(4-methylphenyl)-N-[2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]quinoxalin-6-yl]benzamide has a molecular weight of 491.64 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-N-[2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]quinoxalin-6-yl]benzamide is sourced from PubChem (CID 66551425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).