(6aS)-5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N,N-dimethyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide

C24H27ClN4O3 — CID 95074754

IUPAC(6aS)-5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N,N-dimethyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide
SMILESCc1ccc(Cl)cc1NC(=O)CN1C(=O)[C@@H]2CCCCN2c2ccc(C(=O)N(C)C)cc21
InChIInChI=1S/C24H27ClN4O3/c1-15-7-9-17(25)13-18(15)26-22(30)14-29-21-12-16(23(31)27(2)3)8-10-19(21)28-11-5-4-6-20(28)24(29)32/h7-10,12-13,20H,4-6,11,14H2,1-3H3,(H,26,30)/t20-/m0/s1
InChIKeyUNJWCRLGUQCVKR-FQEVSTJZSA-N
MW454.96 g/mol
LogP3.69
Rot. Bonds4

About (6aS)-5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N,N-dimethyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide

(6aS)-5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N,N-dimethyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide (PubChem CID 95074754) has the molecular formula C24H27ClN4O3 and a molecular weight of 454.96 g/mol. Its IUPAC name is (6aS)-5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N,N-dimethyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name(6aS)-5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N,N-dimethyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide
PubChem CID95074754
Molecular FormulaC24H27ClN4O3
Molecular Weight454.96 g/mol
Exact Mass454.18
IUPAC Name(6aS)-5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N,N-dimethyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide
SMILESCc1ccc(Cl)cc1NC(=O)CN1C(=O)[C@@H]2CCCCN2c2ccc(C(=O)N(C)C)cc21
InChIInChI=1S/C24H27ClN4O3/c1-15-7-9-17(25)13-18(15)26-22(30)14-29-21-12-16(23(31)27(2)3)8-10-19(21)28-11-5-4-6-20(28)24(29)32/h7-10,12-13,20H,4-6,11,14H2,1-3H3,(H,26,30)/t20-/m0/s1
InChIKeyUNJWCRLGUQCVKR-FQEVSTJZSA-N
XLogP3.69
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.96
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6aS)-5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N,N-dimethyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide with MolForge

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Related Compounds

(6aR)-5-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N,N-dimethyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide
CID 95074749
(6aS)-N,N-diethyl-5-[2-(2-methylanilino)-2-oxoethyl]-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide
CID 93059956
(6aR)-N,N-dimethyl-6-oxo-5-[2-oxo-2-(pyridin-2-ylamino)ethyl]-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide
CID 95074739
(6aR)-5-[2-(2-ethoxyanilino)-2-oxoethyl]-N,N-dimethyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide
CID 93059893
N,N-dimethyl-5-[2-(3-methylbutylamino)-2-oxoethyl]-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide
CID 46353554
(6aS)-5-[2-[2-(azepan-1-yl)ethylamino]-2-oxoethyl]-N,N-dimethyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide
CID 93059908
5-[2-(butan-2-ylamino)-2-oxoethyl]-N,N-dimethyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide
CID 46353542
(6aS)-N,N-dimethyl-6-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide
CID 92752084
(6aR)-5-[2-(benzylamino)-2-oxoethyl]-N,N-dimethyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide
CID 92752054
(6aS)-N,N-dimethyl-6-oxo-5-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide
CID 95074756
5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-N,N-dimethyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide
CID 53029938
5-[2-(3-ethoxypropylamino)-2-oxoethyl]-N,N-dimethyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide
CID 46353561

Frequently Asked Questions

What is the IUPAC name of (6aS)-5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N,N-dimethyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide?
The IUPAC name of (6aS)-5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N,N-dimethyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide (CID 95074754) is (6aS)-5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N,N-dimethyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide.
What is the SMILES notation for (6aS)-5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N,N-dimethyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide?
The canonical SMILES for (6aS)-5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N,N-dimethyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide is Cc1ccc(Cl)cc1NC(=O)CN1C(=O)[C@@H]2CCCCN2c2ccc(C(=O)N(C)C)cc21.
What is the InChIKey of (6aS)-5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N,N-dimethyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide?
The InChIKey is UNJWCRLGUQCVKR-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H27ClN4O3/c1-15-7-9-17(25)13-18(15)26-22(30)14-29-21-12-16(23(31)27(2)3)8-10-19(21)28-11-5-4-6-20(28)24(29)32/h7-10,12-13,20H,4-6,11,14H2,1-3H3,(H,26,30)/t20-/m0/s1.
What are the key properties of (6aS)-5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N,N-dimethyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide?
(6aS)-5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N,N-dimethyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide has a molecular weight of 454.96 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N,N-dimethyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide is sourced from PubChem (CID 95074754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).