2-[(6aR)-3-(diethylcarbamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]acetic acid

C19H25N3O4 — CID 92725458

IUPAC2-[(6aR)-3-(diethylcarbamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]acetic acid
SMILESCCN(CC)C(=O)c1ccc2c(c1)N(CC(=O)O)C(=O)[C@H]1CCCCN21
InChIInChI=1S/C19H25N3O4/c1-3-20(4-2)18(25)13-8-9-14-16(11-13)22(12-17(23)24)19(26)15-7-5-6-10-21(14)15/h8-9,11,15H,3-7,10,12H2,1-2H3,(H,23,24)/t15-/m1/s1
InChIKeyFTKITZFFIGTIHR-OAHLLOKOSA-N
MW359.43 g/mol
LogP1.96
Rot. Bonds5

About 2-[(6aR)-3-(diethylcarbamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]acetic acid

2-[(6aR)-3-(diethylcarbamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]acetic acid (PubChem CID 92725458) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-[(6aR)-3-(diethylcarbamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(6aR)-3-(diethylcarbamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]acetic acid
PubChem CID92725458
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name2-[(6aR)-3-(diethylcarbamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]acetic acid
SMILESCCN(CC)C(=O)c1ccc2c(c1)N(CC(=O)O)C(=O)[C@H]1CCCCN21
InChIInChI=1S/C19H25N3O4/c1-3-20(4-2)18(25)13-8-9-14-16(11-13)22(12-17(23)24)19(26)15-7-5-6-10-21(14)15/h8-9,11,15H,3-7,10,12H2,1-2H3,(H,23,24)/t15-/m1/s1
InChIKeyFTKITZFFIGTIHR-OAHLLOKOSA-N
XLogP1.96
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
(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)-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
(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-3-ylamino)ethyl]-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide
CID 53029952
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
N-benzyl-N-ethyl-2-[6-oxo-3-(pyrrolidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]acetamide
CID 53088570
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
N,N-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide
CID 46353535

Frequently Asked Questions

What is the IUPAC name of 2-[(6aR)-3-(diethylcarbamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]acetic acid?
The IUPAC name of 2-[(6aR)-3-(diethylcarbamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]acetic acid (CID 92725458) is 2-[(6aR)-3-(diethylcarbamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]acetic acid.
What is the SMILES notation for 2-[(6aR)-3-(diethylcarbamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]acetic acid?
The canonical SMILES for 2-[(6aR)-3-(diethylcarbamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]acetic acid is CCN(CC)C(=O)c1ccc2c(c1)N(CC(=O)O)C(=O)[C@H]1CCCCN21.
What is the InChIKey of 2-[(6aR)-3-(diethylcarbamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]acetic acid?
The InChIKey is FTKITZFFIGTIHR-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-3-20(4-2)18(25)13-8-9-14-16(11-13)22(12-17(23)24)19(26)15-7-5-6-10-21(14)15/h8-9,11,15H,3-7,10,12H2,1-2H3,(H,23,24)/t15-/m1/s1.
What are the key properties of 2-[(6aR)-3-(diethylcarbamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]acetic acid?
2-[(6aR)-3-(diethylcarbamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]acetic acid has a molecular weight of 359.43 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6aR)-3-(diethylcarbamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]acetic acid is sourced from PubChem (CID 92725458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).