(6aS)-N-[(4-ethoxyphenyl)methyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide

C22H25N3O3 — CID 92751386

IUPAC(6aS)-N-[(4-ethoxyphenyl)methyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
SMILESCCOc1ccc(CNC(=O)c2ccc3c(c2)NC(=O)[C@@H]2CCCCN32)cc1
InChIInChI=1S/C22H25N3O3/c1-2-28-17-9-6-15(7-10-17)14-23-21(26)16-8-11-19-18(13-16)24-22(27)20-5-3-4-12-25(19)20/h6-11,13,20H,2-5,12,14H2,1H3,(H,23,26)(H,24,27)/t20-/m0/s1
InChIKeyOKPMGMCUFWWVCP-FQEVSTJZSA-N
MW379.46 g/mol
LogP3.33
Rot. Bonds5

About (6aS)-N-[(4-ethoxyphenyl)methyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide

(6aS)-N-[(4-ethoxyphenyl)methyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide (PubChem CID 92751386) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is (6aS)-N-[(4-ethoxyphenyl)methyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name(6aS)-N-[(4-ethoxyphenyl)methyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
PubChem CID92751386
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name(6aS)-N-[(4-ethoxyphenyl)methyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
SMILESCCOc1ccc(CNC(=O)c2ccc3c(c2)NC(=O)[C@@H]2CCCCN32)cc1
InChIInChI=1S/C22H25N3O3/c1-2-28-17-9-6-15(7-10-17)14-23-21(26)16-8-11-19-18(13-16)24-22(27)20-5-3-4-12-25(19)20/h6-11,13,20H,2-5,12,14H2,1H3,(H,23,26)(H,24,27)/t20-/m0/s1
InChIKeyOKPMGMCUFWWVCP-FQEVSTJZSA-N
XLogP3.33
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-ethoxy-3-methoxyphenyl)methyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
CID 46349938
N-[(4-fluorophenyl)methyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
CID 46349902
(6aS)-N-[(4-fluorophenyl)methyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
CID 92726258
(3aS)-N-[2-(4-methylphenoxy)ethyl]-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
CID 9456576
(6aS)-N-[(2-methoxyphenyl)methyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
CID 92726254
N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
CID 17407733
N-cycloheptyl-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
CID 46349891
(6aR)-6-oxo-N-(3-propan-2-yloxypropyl)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
CID 92726267
6-oxo-N-[3-(4-propylpiperazin-1-yl)propyl]-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
CID 46349932
6-oxo-N-(3-phenylpropyl)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
CID 46349894
(3aS)-N-(2-methyl-2-piperidin-1-ylpropyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
CID 41036602
N-[2-(4-chlorophenyl)ethyl]-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
CID 20883657

Frequently Asked Questions

What is the IUPAC name of (6aS)-N-[(4-ethoxyphenyl)methyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide?
The IUPAC name of (6aS)-N-[(4-ethoxyphenyl)methyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide (CID 92751386) is (6aS)-N-[(4-ethoxyphenyl)methyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide.
What is the SMILES notation for (6aS)-N-[(4-ethoxyphenyl)methyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide?
The canonical SMILES for (6aS)-N-[(4-ethoxyphenyl)methyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide is CCOc1ccc(CNC(=O)c2ccc3c(c2)NC(=O)[C@@H]2CCCCN32)cc1.
What is the InChIKey of (6aS)-N-[(4-ethoxyphenyl)methyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide?
The InChIKey is OKPMGMCUFWWVCP-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-2-28-17-9-6-15(7-10-17)14-23-21(26)16-8-11-19-18(13-16)24-22(27)20-5-3-4-12-25(19)20/h6-11,13,20H,2-5,12,14H2,1H3,(H,23,26)(H,24,27)/t20-/m0/s1.
What are the key properties of (6aS)-N-[(4-ethoxyphenyl)methyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide?
(6aS)-N-[(4-ethoxyphenyl)methyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide has a molecular weight of 379.46 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-N-[(4-ethoxyphenyl)methyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide is sourced from PubChem (CID 92751386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).