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

C30H36N4O2 — CID 30457551

IUPAC(3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]piperidine-3-carboxamide
SMILESCc1ccc(Cn2c(=O)c(N3CCC[C@H](C(=O)NCCC4=CCCCC4)C3)nc3ccccc32)cc1
InChIInChI=1S/C30H36N4O2/c1-22-13-15-24(16-14-22)20-34-27-12-6-5-11-26(27)32-28(30(34)36)33-19-7-10-25(21-33)29(35)31-18-17-23-8-3-2-4-9-23/h5-6,8,11-16,25H,2-4,7,9-10,17-21H2,1H3,(H,31,35)/t25-/m0/s1
InChIKeyIBYJOOKVWUBFDD-VWLOTQADSA-N
MW484.64 g/mol
LogP4.98
Rot. Bonds7

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

(3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]piperidine-3-carboxamide (PubChem CID 30457551) has the molecular formula C30H36N4O2 and a molecular weight of 484.64 g/mol. Its IUPAC name is (3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]piperidine-3-carboxamide
PubChem CID30457551
Molecular FormulaC30H36N4O2
Molecular Weight484.64 g/mol
Exact Mass484.28
IUPAC Name(3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]piperidine-3-carboxamide
SMILESCc1ccc(Cn2c(=O)c(N3CCC[C@H](C(=O)NCCC4=CCCCC4)C3)nc3ccccc32)cc1
InChIInChI=1S/C30H36N4O2/c1-22-13-15-24(16-14-22)20-34-27-12-6-5-11-26(27)32-28(30(34)36)33-19-7-10-25(21-33)29(35)31-18-17-23-8-3-2-4-9-23/h5-6,8,11-16,25H,2-4,7,9-10,17-21H2,1H3,(H,31,35)/t25-/m0/s1
InChIKeyIBYJOOKVWUBFDD-VWLOTQADSA-N
XLogP4.98
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.64
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-[2-(4-methylphenyl)ethyl]-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]piperidine-3-carboxamide
CID 30457841
N-butyl-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]piperidine-3-carboxamide
CID 53070361
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
(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
1-(4-benzyl-3-oxoquinoxalin-2-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 53070178
(3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 92899438
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

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]piperidine-3-carboxamide (CID 30457551) is (3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]piperidine-3-carboxamide is Cc1ccc(Cn2c(=O)c(N3CCC[C@H](C(=O)NCCC4=CCCCC4)C3)nc3ccccc32)cc1.
What is the InChIKey of (3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]piperidine-3-carboxamide?
The InChIKey is IBYJOOKVWUBFDD-VWLOTQADSA-N. The full InChI is InChI=1S/C30H36N4O2/c1-22-13-15-24(16-14-22)20-34-27-12-6-5-11-26(27)32-28(30(34)36)33-19-7-10-25(21-33)29(35)31-18-17-23-8-3-2-4-9-23/h5-6,8,11-16,25H,2-4,7,9-10,17-21H2,1H3,(H,31,35)/t25-/m0/s1.
What are the key properties of (3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]piperidine-3-carboxamide?
(3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]piperidine-3-carboxamide has a molecular weight of 484.64 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 30457551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).