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

C27H32N4O3 — CID 95059143

IUPAC(3S)-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide
SMILESCc1ccc(Cn2c(=O)c(N3CCC[C@H](C(=O)NC[C@@H]4CCCO4)C3)nc3ccccc32)cc1
InChIInChI=1S/C27H32N4O3/c1-19-10-12-20(13-11-19)17-31-24-9-3-2-8-23(24)29-25(27(31)33)30-14-4-6-21(18-30)26(32)28-16-22-7-5-15-34-22/h2-3,8-13,21-22H,4-7,14-18H2,1H3,(H,28,32)/t21-,22-/m0/s1
InChIKeyMBTBVODUQAEBFR-VXKWHMMOSA-N
MW460.58 g/mol
LogP3.26
Rot. Bonds6

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

(3S)-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide (PubChem CID 95059143) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is (3S)-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide
PubChem CID95059143
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Name(3S)-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide
SMILESCc1ccc(Cn2c(=O)c(N3CCC[C@H](C(=O)NC[C@@H]4CCCO4)C3)nc3ccccc32)cc1
InChIInChI=1S/C27H32N4O3/c1-19-10-12-20(13-11-19)17-31-24-9-3-2-8-23(24)29-25(27(31)33)30-14-4-6-21(18-30)26(32)28-16-22-7-5-15-34-22/h2-3,8-13,21-22H,4-7,14-18H2,1H3,(H,28,32)/t21-,22-/m0/s1
InChIKeyMBTBVODUQAEBFR-VXKWHMMOSA-N
XLogP3.26
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
CID 53062578
(3S)-N-[2-(4-methylphenyl)ethyl]-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]piperidine-3-carboxamide
CID 30457841
N-[(4-ethylphenyl)methyl]-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]piperidine-3-carboxamide
CID 53070369
N-butyl-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]piperidine-3-carboxamide
CID 53070361
(3S)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]piperidine-3-carboxamide
CID 129424334
1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 53198927
N-(3-ethoxypropyl)-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]piperidine-3-carboxamide
CID 53070354
(3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]piperidine-3-carboxamide
CID 30457551
(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-phenylpropyl)piperidine-3-carboxamide
CID 53070178
1-(4-benzyl-3-oxoquinoxalin-2-yl)piperidine-3-carboxylic acid
CID 53214191
(3S)-1-(4-benzyl-3-oxoquinoxalin-2-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 30455822

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide (CID 95059143) is (3S)-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide is Cc1ccc(Cn2c(=O)c(N3CCC[C@H](C(=O)NC[C@@H]4CCCO4)C3)nc3ccccc32)cc1.
What is the InChIKey of (3S)-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide?
The InChIKey is MBTBVODUQAEBFR-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-19-10-12-20(13-11-19)17-31-24-9-3-2-8-23(24)29-25(27(31)33)30-14-4-6-21(18-30)26(32)28-16-22-7-5-15-34-22/h2-3,8-13,21-22H,4-7,14-18H2,1H3,(H,28,32)/t21-,22-/m0/s1.
What are the key properties of (3S)-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide?
(3S)-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide has a molecular weight of 460.58 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 95059143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).