(3S)-3-(2-hydroxypropan-2-yl)-N-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxamide

C20H23N3O4 — CID 171537982

IUPAC(3S)-3-(2-hydroxypropan-2-yl)-N-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxamide
SMILESCOc1ccc(CNC(=O)c2ccc3c(c2)N[C@@H](C(C)(C)O)C(=O)N3)cc1
InChIInChI=1S/C20H23N3O4/c1-20(2,26)17-19(25)23-15-9-6-13(10-16(15)22-17)18(24)21-11-12-4-7-14(27-3)8-5-12/h4-10,17,22,26H,11H2,1-3H3,(H,21,24)(H,23,25)/t17-/m1/s1
InChIKeyTYIMLKPSXQEAMD-QGZVFWFLSA-N
MW369.42 g/mol
LogP2.13
Rot. Bonds5

About (3S)-3-(2-hydroxypropan-2-yl)-N-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxamide

(3S)-3-(2-hydroxypropan-2-yl)-N-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxamide (PubChem CID 171537982) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is (3S)-3-(2-hydroxypropan-2-yl)-N-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxamide.

Molecular Properties

Compound Name(3S)-3-(2-hydroxypropan-2-yl)-N-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxamide
PubChem CID171537982
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name(3S)-3-(2-hydroxypropan-2-yl)-N-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxamide
SMILESCOc1ccc(CNC(=O)c2ccc3c(c2)N[C@@H](C(C)(C)O)C(=O)N3)cc1
InChIInChI=1S/C20H23N3O4/c1-20(2,26)17-19(25)23-15-9-6-13(10-16(15)22-17)18(24)21-11-12-4-7-14(27-3)8-5-12/h4-10,17,22,26H,11H2,1-3H3,(H,21,24)(H,23,25)/t17-/m1/s1
InChIKeyTYIMLKPSXQEAMD-QGZVFWFLSA-N
XLogP2.13
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3,4-dimethylphenyl)methyl]-3-(2-hydroxypropan-2-yl)-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxamide
CID 171537988
(3S)-N-[(2,6-dichlorophenyl)methyl]-3-(2-hydroxypropan-2-yl)-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxamide
CID 171538078
N-[(4-methoxyphenyl)methyl]-2-oxo-1,3-dihydroindole-5-carboxamide
CID 11346996
N-[(4-methoxyphenyl)methyl]-2-[(2-methylphenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 23768568
N-[(2E)-2-ethenylpenta-2,4-dienyl]-2-(2-hydroxypropan-2-yl)-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 171538069
N-[(4-methoxyphenyl)methyl]naphthalene-2-carboxamide
CID 883831
N-[(3,3-dimethyl-2-oxo-1H-indol-5-yl)methyl]-4-methoxybenzamide
CID 110784000
3,4-dichloro-N-[(4-methoxyphenyl)methyl]benzamide
CID 789214
N-[(4-methoxyphenyl)methyl]-1H-indazole-6-carboxamide
CID 46341632
N-[(4-methoxyphenyl)methyl]-2,4-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 110683173
(6aS)-N-[(4-ethoxyphenyl)methyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
CID 92751386
methyl 4-[[(3,5-dimethoxybenzoyl)amino]methyl]benzoate
CID 18106671

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-hydroxypropan-2-yl)-N-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxamide?
The IUPAC name of (3S)-3-(2-hydroxypropan-2-yl)-N-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxamide (CID 171537982) is (3S)-3-(2-hydroxypropan-2-yl)-N-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxamide.
What is the SMILES notation for (3S)-3-(2-hydroxypropan-2-yl)-N-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxamide?
The canonical SMILES for (3S)-3-(2-hydroxypropan-2-yl)-N-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxamide is COc1ccc(CNC(=O)c2ccc3c(c2)N[C@@H](C(C)(C)O)C(=O)N3)cc1.
What is the InChIKey of (3S)-3-(2-hydroxypropan-2-yl)-N-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxamide?
The InChIKey is TYIMLKPSXQEAMD-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-20(2,26)17-19(25)23-15-9-6-13(10-16(15)22-17)18(24)21-11-12-4-7-14(27-3)8-5-12/h4-10,17,22,26H,11H2,1-3H3,(H,21,24)(H,23,25)/t17-/m1/s1.
What are the key properties of (3S)-3-(2-hydroxypropan-2-yl)-N-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxamide?
(3S)-3-(2-hydroxypropan-2-yl)-N-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxamide has a molecular weight of 369.42 g/mol, XLogP of 2.13, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-hydroxypropan-2-yl)-N-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxamide is sourced from PubChem (CID 171537982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).