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

C24H28N4O2 — CID 95068938

IUPAC(3S)-1-(4-ethyl-3-oxoquinoxalin-2-yl)-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
SMILESCCn1c(=O)c(N2CCC[C@H](C(=O)NCc3cccc(C)c3)C2)nc2ccccc21
InChIInChI=1S/C24H28N4O2/c1-3-28-21-12-5-4-11-20(21)26-22(24(28)30)27-13-7-10-19(16-27)23(29)25-15-18-9-6-8-17(2)14-18/h4-6,8-9,11-12,14,19H,3,7,10,13,15-16H2,1-2H3,(H,25,29)/t19-/m0/s1
InChIKeyXSVPZFUEXTWCAO-IBGZPJMESA-N
MW404.51 g/mol
LogP3.26
Rot. Bonds5

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

(3S)-1-(4-ethyl-3-oxoquinoxalin-2-yl)-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 95068938) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is (3S)-1-(4-ethyl-3-oxoquinoxalin-2-yl)-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-ethyl-3-oxoquinoxalin-2-yl)-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
PubChem CID95068938
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name(3S)-1-(4-ethyl-3-oxoquinoxalin-2-yl)-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
SMILESCCn1c(=O)c(N2CCC[C@H](C(=O)NCc3cccc(C)c3)C2)nc2ccccc21
InChIInChI=1S/C24H28N4O2/c1-3-28-21-12-5-4-11-20(21)26-22(24(28)30)27-13-7-10-19(16-27)23(29)25-15-18-9-6-8-17(2)14-18/h4-6,8-9,11-12,14,19H,3,7,10,13,15-16H2,1-2H3,(H,25,29)/t19-/m0/s1
InChIKeyXSVPZFUEXTWCAO-IBGZPJMESA-N
XLogP3.26
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-ethyl-3-oxoquinoxalin-2-yl)-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-ethyl-3-oxoquinoxalin-2-yl)-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide (CID 95068938) is (3S)-1-(4-ethyl-3-oxoquinoxalin-2-yl)-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-ethyl-3-oxoquinoxalin-2-yl)-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-ethyl-3-oxoquinoxalin-2-yl)-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide is CCn1c(=O)c(N2CCC[C@H](C(=O)NCc3cccc(C)c3)C2)nc2ccccc21.
What is the InChIKey of (3S)-1-(4-ethyl-3-oxoquinoxalin-2-yl)-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is XSVPZFUEXTWCAO-IBGZPJMESA-N. The full InChI is InChI=1S/C24H28N4O2/c1-3-28-21-12-5-4-11-20(21)26-22(24(28)30)27-13-7-10-19(16-27)23(29)25-15-18-9-6-8-17(2)14-18/h4-6,8-9,11-12,14,19H,3,7,10,13,15-16H2,1-2H3,(H,25,29)/t19-/m0/s1.
What are the key properties of (3S)-1-(4-ethyl-3-oxoquinoxalin-2-yl)-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide?
(3S)-1-(4-ethyl-3-oxoquinoxalin-2-yl)-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 404.51 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-ethyl-3-oxoquinoxalin-2-yl)-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 95068938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).