(6aR)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one

C24H28N4O3 — CID 92726229

IUPAC(6aR)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one
SMILESCOc1ccc(N2CCN(C(=O)c3ccc4c(c3)NC(=O)[C@H]3CCCCN43)CC2)cc1
InChIInChI=1S/C24H28N4O3/c1-31-19-8-6-18(7-9-19)26-12-14-27(15-13-26)24(30)17-5-10-21-20(16-17)25-23(29)22-4-2-3-11-28(21)22/h5-10,16,22H,2-4,11-15H2,1H3,(H,25,29)/t22-/m1/s1
InChIKeyKAUJLENUTVAQEC-JOCHJYFZSA-N
MW420.51 g/mol
LogP2.97
Rot. Bonds3

About (6aR)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one

(6aR)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one (PubChem CID 92726229) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is (6aR)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one.

Molecular Properties

Compound Name(6aR)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one
PubChem CID92726229
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name(6aR)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one
SMILESCOc1ccc(N2CCN(C(=O)c3ccc4c(c3)NC(=O)[C@H]3CCCCN43)CC2)cc1
InChIInChI=1S/C24H28N4O3/c1-31-19-8-6-18(7-9-19)26-12-14-27(15-13-26)24(30)17-5-10-21-20(16-17)25-23(29)22-4-2-3-11-28(21)22/h5-10,16,22H,2-4,11-15H2,1H3,(H,25,29)/t22-/m1/s1
InChIKeyKAUJLENUTVAQEC-JOCHJYFZSA-N
XLogP2.97
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(6aS)-3-(4-pyridin-2-ylpiperazine-1-carbonyl)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one
CID 92726222
(3aS)-7-methoxy-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one
CID 135040177
[3-amino-4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-pyrrolidin-1-ylmethanone
CID 100634630
(3aR)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylic acid
CID 1487670
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
CID 46349925
(4-ethoxycarbonylphenyl) (3aS)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylate
CID 9455699
3-(trifluoromethoxy)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one
CID 45271531
5-[4-(4-methoxybenzoyl)piperazin-1-yl]-1,3-dihydroindol-2-one
CID 110414687
[1-(4-fluorobenzoyl)piperidin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55918263
(6aR)-6-oxo-N-(3-propan-2-yloxypropyl)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
CID 92726267
[4-(methoxymethyl)phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 6498957
1-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]pyrrolidine-2,5-dione
CID 9159086

Frequently Asked Questions

What is the IUPAC name of (6aR)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one?
The IUPAC name of (6aR)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one (CID 92726229) is (6aR)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one.
What is the SMILES notation for (6aR)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one?
The canonical SMILES for (6aR)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one is COc1ccc(N2CCN(C(=O)c3ccc4c(c3)NC(=O)[C@H]3CCCCN43)CC2)cc1.
What is the InChIKey of (6aR)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one?
The InChIKey is KAUJLENUTVAQEC-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-31-19-8-6-18(7-9-19)26-12-14-27(15-13-26)24(30)17-5-10-21-20(16-17)25-23(29)22-4-2-3-11-28(21)22/h5-10,16,22H,2-4,11-15H2,1H3,(H,25,29)/t22-/m1/s1.
What are the key properties of (6aR)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one?
(6aR)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one has a molecular weight of 420.51 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one is sourced from PubChem (CID 92726229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).