(3S)-N-[2-(4-methylphenyl)ethyl]-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]piperidine-3-carboxamide

C31H34N4O2 — CID 30457841

IUPAC(3S)-N-[2-(4-methylphenyl)ethyl]-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]piperidine-3-carboxamide
SMILESCc1ccc(CCNC(=O)[C@H]2CCCN(c3nc4ccccc4n(Cc4ccc(C)cc4)c3=O)C2)cc1
InChIInChI=1S/C31H34N4O2/c1-22-9-13-24(14-10-22)17-18-32-30(36)26-6-5-19-34(21-26)29-31(37)35(20-25-15-11-23(2)12-16-25)28-8-4-3-7-27(28)33-29/h3-4,7-16,26H,5-6,17-21H2,1-2H3,(H,32,36)/t26-/m0/s1
InChIKeyKERKRUQBQQDADL-SANMLTNESA-N
MW494.64 g/mol
LogP4.64
Rot. Bonds7

About (3S)-N-[2-(4-methylphenyl)ethyl]-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]piperidine-3-carboxamide

(3S)-N-[2-(4-methylphenyl)ethyl]-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]piperidine-3-carboxamide (PubChem CID 30457841) has the molecular formula C31H34N4O2 and a molecular weight of 494.64 g/mol. Its IUPAC name is (3S)-N-[2-(4-methylphenyl)ethyl]-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(4-methylphenyl)ethyl]-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]piperidine-3-carboxamide
PubChem CID30457841
Molecular FormulaC31H34N4O2
Molecular Weight494.64 g/mol
Exact Mass494.27
IUPAC Name(3S)-N-[2-(4-methylphenyl)ethyl]-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]piperidine-3-carboxamide
SMILESCc1ccc(CCNC(=O)[C@H]2CCCN(c3nc4ccccc4n(Cc4ccc(C)cc4)c3=O)C2)cc1
InChIInChI=1S/C31H34N4O2/c1-22-9-13-24(14-10-22)17-18-32-30(36)26-6-5-19-34(21-26)29-31(37)35(20-25-15-11-23(2)12-16-25)28-8-4-3-7-27(28)33-29/h3-4,7-16,26H,5-6,17-21H2,1-2H3,(H,32,36)/t26-/m0/s1
InChIKeyKERKRUQBQQDADL-SANMLTNESA-N
XLogP4.64
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-N-[2-(4-methylphenyl)ethyl]-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]piperidine-3-carboxamide with MolForge

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Related Compounds

N-butyl-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]piperidine-3-carboxamide
CID 53070361
(3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]piperidine-3-carboxamide
CID 30457551
N-(3-ethoxypropyl)-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]piperidine-3-carboxamide
CID 53070354
N-[(4-ethylphenyl)methyl]-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]piperidine-3-carboxamide
CID 53070369
1-(4-benzyl-3-oxoquinoxalin-2-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 53070178
(3S)-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide
CID 95059143
1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 53198927
(3S)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]piperidine-3-carboxamide
CID 129424334
N-[2-(2-methylphenyl)ethyl]-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]piperidine-4-carboxamide
CID 53043840
(3S)-N-[(3S)-1,1-dioxothiolan-3-yl]-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]piperidine-3-carboxamide
CID 129427303
1-(4-benzyl-3-oxoquinoxalin-2-yl)-N-[3-(diethylamino)propyl]piperidine-3-carboxamide
CID 53070172
1-(4-benzyl-3-oxoquinoxalin-2-yl)piperidine-3-carboxylic acid
CID 53214191

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(4-methylphenyl)ethyl]-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[2-(4-methylphenyl)ethyl]-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]piperidine-3-carboxamide (CID 30457841) is (3S)-N-[2-(4-methylphenyl)ethyl]-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-(4-methylphenyl)ethyl]-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-(4-methylphenyl)ethyl]-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]piperidine-3-carboxamide is Cc1ccc(CCNC(=O)[C@H]2CCCN(c3nc4ccccc4n(Cc4ccc(C)cc4)c3=O)C2)cc1.
What is the InChIKey of (3S)-N-[2-(4-methylphenyl)ethyl]-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]piperidine-3-carboxamide?
The InChIKey is KERKRUQBQQDADL-SANMLTNESA-N. The full InChI is InChI=1S/C31H34N4O2/c1-22-9-13-24(14-10-22)17-18-32-30(36)26-6-5-19-34(21-26)29-31(37)35(20-25-15-11-23(2)12-16-25)28-8-4-3-7-27(28)33-29/h3-4,7-16,26H,5-6,17-21H2,1-2H3,(H,32,36)/t26-/m0/s1.
What are the key properties of (3S)-N-[2-(4-methylphenyl)ethyl]-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]piperidine-3-carboxamide?
(3S)-N-[2-(4-methylphenyl)ethyl]-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]piperidine-3-carboxamide has a molecular weight of 494.64 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(4-methylphenyl)ethyl]-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 30457841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).