(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

C25H37N5O3 — CID 93059908

IUPAC(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
SMILESCN(C)C(=O)c1ccc2c(c1)N(CC(=O)NCCN1CCCCCC1)C(=O)[C@@H]1CCCCN21
InChIInChI=1S/C25H37N5O3/c1-27(2)24(32)19-10-11-20-22(17-19)30(25(33)21-9-5-8-15-29(20)21)18-23(31)26-12-16-28-13-6-3-4-7-14-28/h10-11,17,21H,3-9,12-16,18H2,1-2H3,(H,26,31)/t21-/m0/s1
InChIKeyNNOKZXFSNQYVNF-NRFANRHFSA-N
MW455.60 g/mol
LogP2.09
Rot. Bonds6

About (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

(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 (PubChem CID 93059908) has the molecular formula C25H37N5O3 and a molecular weight of 455.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID93059908
Molecular FormulaC25H37N5O3
Molecular Weight455.60 g/mol
Exact Mass455.29
IUPAC Name(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
SMILESCN(C)C(=O)c1ccc2c(c1)N(CC(=O)NCCN1CCCCCC1)C(=O)[C@@H]1CCCCN21
InChIInChI=1S/C25H37N5O3/c1-27(2)24(32)19-10-11-20-22(17-19)30(25(33)21-9-5-8-15-29(20)21)18-23(31)26-12-16-28-13-6-3-4-7-14-28/h10-11,17,21H,3-9,12-16,18H2,1-2H3,(H,26,31)/t21-/m0/s1
InChIKeyNNOKZXFSNQYVNF-NRFANRHFSA-N
XLogP2.09
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

N,N-dimethyl-5-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide
CID 46353565
N,N-dimethyl-5-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide
CID 46353552
(6aR)-N,N-dimethyl-5-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide
CID 92752079
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)-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
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
2-[3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 53088479
(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
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
(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
2-[(6aS)-6-oxo-3-pyrrolidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 95074726
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)C(=O)c1ccc2c(c1)N(CC(=O)NCCN1CCCCCC1)C(=O)[C@@H]1CCCCN21.
What is the InChIKey of (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?
The InChIKey is NNOKZXFSNQYVNF-NRFANRHFSA-N. The full InChI is InChI=1S/C25H37N5O3/c1-27(2)24(32)19-10-11-20-22(17-19)30(25(33)21-9-5-8-15-29(20)21)18-23(31)26-12-16-28-13-6-3-4-7-14-28/h10-11,17,21H,3-9,12-16,18H2,1-2H3,(H,26,31)/t21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 455.60 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 93059908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).