(3S)-N-[(2-methylphenyl)methyl]-1-(3-oxo-4H-quinoxalin-2-yl)piperidine-3-carboxamide

C22H24N4O2 — CID 30453828

IUPAC(3S)-N-[(2-methylphenyl)methyl]-1-(3-oxo-4H-quinoxalin-2-yl)piperidine-3-carboxamide
SMILESCc1ccccc1CNC(=O)[C@H]1CCCN(c2nc3ccccc3[nH]c2=O)C1
InChIInChI=1S/C22H24N4O2/c1-15-7-2-3-8-16(15)13-23-21(27)17-9-6-12-26(14-17)20-22(28)25-19-11-5-4-10-18(19)24-20/h2-5,7-8,10-11,17H,6,9,12-14H2,1H3,(H,23,27)(H,25,28)/t17-/m0/s1
InChIKeyFVRFBKIDOWERKU-KRWDZBQOSA-N
MW376.46 g/mol
LogP2.76
Rot. Bonds4

About (3S)-N-[(2-methylphenyl)methyl]-1-(3-oxo-4H-quinoxalin-2-yl)piperidine-3-carboxamide

(3S)-N-[(2-methylphenyl)methyl]-1-(3-oxo-4H-quinoxalin-2-yl)piperidine-3-carboxamide (PubChem CID 30453828) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is (3S)-N-[(2-methylphenyl)methyl]-1-(3-oxo-4H-quinoxalin-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2-methylphenyl)methyl]-1-(3-oxo-4H-quinoxalin-2-yl)piperidine-3-carboxamide
PubChem CID30453828
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name(3S)-N-[(2-methylphenyl)methyl]-1-(3-oxo-4H-quinoxalin-2-yl)piperidine-3-carboxamide
SMILESCc1ccccc1CNC(=O)[C@H]1CCCN(c2nc3ccccc3[nH]c2=O)C1
InChIInChI=1S/C22H24N4O2/c1-15-7-2-3-8-16(15)13-23-21(27)17-9-6-12-26(14-17)20-22(28)25-19-11-5-4-10-18(19)24-20/h2-5,7-8,10-11,17H,6,9,12-14H2,1H3,(H,23,27)(H,25,28)/t17-/m0/s1
InChIKeyFVRFBKIDOWERKU-KRWDZBQOSA-N
XLogP2.76
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2-methylphenyl)methyl]-1-(3-oxo-4H-quinoxalin-2-yl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(2-methylphenyl)methyl]-1-(3-oxo-4H-quinoxalin-2-yl)piperidine-3-carboxamide (CID 30453828) is (3S)-N-[(2-methylphenyl)methyl]-1-(3-oxo-4H-quinoxalin-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2-methylphenyl)methyl]-1-(3-oxo-4H-quinoxalin-2-yl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(2-methylphenyl)methyl]-1-(3-oxo-4H-quinoxalin-2-yl)piperidine-3-carboxamide is Cc1ccccc1CNC(=O)[C@H]1CCCN(c2nc3ccccc3[nH]c2=O)C1.
What is the InChIKey of (3S)-N-[(2-methylphenyl)methyl]-1-(3-oxo-4H-quinoxalin-2-yl)piperidine-3-carboxamide?
The InChIKey is FVRFBKIDOWERKU-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-15-7-2-3-8-16(15)13-23-21(27)17-9-6-12-26(14-17)20-22(28)25-19-11-5-4-10-18(19)24-20/h2-5,7-8,10-11,17H,6,9,12-14H2,1H3,(H,23,27)(H,25,28)/t17-/m0/s1.
What are the key properties of (3S)-N-[(2-methylphenyl)methyl]-1-(3-oxo-4H-quinoxalin-2-yl)piperidine-3-carboxamide?
(3S)-N-[(2-methylphenyl)methyl]-1-(3-oxo-4H-quinoxalin-2-yl)piperidine-3-carboxamide has a molecular weight of 376.46 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2-methylphenyl)methyl]-1-(3-oxo-4H-quinoxalin-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 30453828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).