(6aS)-5-[2-(4-acetamidoanilino)-2-oxoethyl]-N,N-diethyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide

C27H33N5O4 — CID 93059986

IUPAC(6aS)-5-[2-(4-acetamidoanilino)-2-oxoethyl]-N,N-diethyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide
SMILESCCN(CC)C(=O)c1ccc2c(c1)N(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)[C@@H]1CCCCN21
InChIInChI=1S/C27H33N5O4/c1-4-30(5-2)26(35)19-9-14-22-24(16-19)32(27(36)23-8-6-7-15-31(22)23)17-25(34)29-21-12-10-20(11-13-21)28-18(3)33/h9-14,16,23H,4-8,15,17H2,1-3H3,(H,28,33)(H,29,34)/t23-/m0/s1
InChIKeyAQEZUEQSTJPCEV-QHCPKHFHSA-N
MW491.59 g/mol
LogP3.47
Rot. Bonds7

About (6aS)-5-[2-(4-acetamidoanilino)-2-oxoethyl]-N,N-diethyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide

(6aS)-5-[2-(4-acetamidoanilino)-2-oxoethyl]-N,N-diethyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide (PubChem CID 93059986) has the molecular formula C27H33N5O4 and a molecular weight of 491.59 g/mol. Its IUPAC name is (6aS)-5-[2-(4-acetamidoanilino)-2-oxoethyl]-N,N-diethyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name(6aS)-5-[2-(4-acetamidoanilino)-2-oxoethyl]-N,N-diethyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide
PubChem CID93059986
Molecular FormulaC27H33N5O4
Molecular Weight491.59 g/mol
Exact Mass491.25
IUPAC Name(6aS)-5-[2-(4-acetamidoanilino)-2-oxoethyl]-N,N-diethyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide
SMILESCCN(CC)C(=O)c1ccc2c(c1)N(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)[C@@H]1CCCCN21
InChIInChI=1S/C27H33N5O4/c1-4-30(5-2)26(35)19-9-14-22-24(16-19)32(27(36)23-8-6-7-15-31(22)23)17-25(34)29-21-12-10-20(11-13-21)28-18(3)33/h9-14,16,23H,4-8,15,17H2,1-3H3,(H,28,33)(H,29,34)/t23-/m0/s1
InChIKeyAQEZUEQSTJPCEV-QHCPKHFHSA-N
XLogP3.47
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (6aS)-5-[2-(4-acetamidoanilino)-2-oxoethyl]-N,N-diethyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide with MolForge

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Related Compounds

N,N-diethyl-6-oxo-5-[2-oxo-2-(pyridin-3-ylamino)ethyl]-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide
CID 53029952
5-[2-(cyclopentylamino)-2-oxoethyl]-N,N-diethyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide
CID 53029960
2-[(6aR)-3-(diethylcarbamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]acetic acid
CID 92725458
(6aS)-5-[2-(cyclohexylamino)-2-oxoethyl]-N,N-diethyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide
CID 92752128
(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
5-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N,N-diethyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide
CID 53029957
N,N-diethyl-6-oxo-5-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide
CID 53029950
2-[(6aS)-6-oxo-3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-ethylphenyl)acetamide
CID 93060136
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
(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
2-[(6aR)-6-oxo-3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 93060175
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

Frequently Asked Questions

What is the IUPAC name of (6aS)-5-[2-(4-acetamidoanilino)-2-oxoethyl]-N,N-diethyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide?
The IUPAC name of (6aS)-5-[2-(4-acetamidoanilino)-2-oxoethyl]-N,N-diethyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide (CID 93059986) is (6aS)-5-[2-(4-acetamidoanilino)-2-oxoethyl]-N,N-diethyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide.
What is the SMILES notation for (6aS)-5-[2-(4-acetamidoanilino)-2-oxoethyl]-N,N-diethyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide?
The canonical SMILES for (6aS)-5-[2-(4-acetamidoanilino)-2-oxoethyl]-N,N-diethyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide is CCN(CC)C(=O)c1ccc2c(c1)N(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)[C@@H]1CCCCN21.
What is the InChIKey of (6aS)-5-[2-(4-acetamidoanilino)-2-oxoethyl]-N,N-diethyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide?
The InChIKey is AQEZUEQSTJPCEV-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H33N5O4/c1-4-30(5-2)26(35)19-9-14-22-24(16-19)32(27(36)23-8-6-7-15-31(22)23)17-25(34)29-21-12-10-20(11-13-21)28-18(3)33/h9-14,16,23H,4-8,15,17H2,1-3H3,(H,28,33)(H,29,34)/t23-/m0/s1.
What are the key properties of (6aS)-5-[2-(4-acetamidoanilino)-2-oxoethyl]-N,N-diethyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide?
(6aS)-5-[2-(4-acetamidoanilino)-2-oxoethyl]-N,N-diethyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide has a molecular weight of 491.59 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-5-[2-(4-acetamidoanilino)-2-oxoethyl]-N,N-diethyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide is sourced from PubChem (CID 93059986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).