(6aS)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-methyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide

C27H34ClN5O2 — CID 92751434

IUPAC(6aS)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-methyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide
SMILESCN1C(=O)[C@@H]2CCCCN2c2ccc(C(=O)NCCCN3CCN(c4cccc(Cl)c4)CC3)cc21
InChIInChI=1S/C27H34ClN5O2/c1-30-25-18-20(9-10-23(25)33-13-3-2-8-24(33)27(30)35)26(34)29-11-5-12-31-14-16-32(17-15-31)22-7-4-6-21(28)19-22/h4,6-7,9-10,18-19,24H,2-3,5,8,11-17H2,1H3,(H,29,34)/t24-/m0/s1
InChIKeySUSGUQSVCZVPMC-DEOSSOPVSA-N
MW496.06 g/mol
LogP3.62
Rot. Bonds6

About (6aS)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-methyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide

(6aS)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-methyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide (PubChem CID 92751434) has the molecular formula C27H34ClN5O2 and a molecular weight of 496.06 g/mol. Its IUPAC name is (6aS)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-methyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name(6aS)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-methyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide
PubChem CID92751434
Molecular FormulaC27H34ClN5O2
Molecular Weight496.06 g/mol
Exact Mass495.24
IUPAC Name(6aS)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-methyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide
SMILESCN1C(=O)[C@@H]2CCCCN2c2ccc(C(=O)NCCCN3CCN(c4cccc(Cl)c4)CC3)cc21
InChIInChI=1S/C27H34ClN5O2/c1-30-25-18-20(9-10-23(25)33-13-3-2-8-24(33)27(30)35)26(34)29-11-5-12-31-14-16-32(17-15-31)22-7-4-6-21(28)19-22/h4,6-7,9-10,18-19,24H,2-3,5,8,11-17H2,1H3,(H,29,34)/t24-/m0/s1
InChIKeySUSGUQSVCZVPMC-DEOSSOPVSA-N
XLogP3.62
TPSA59.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.06
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (6aS)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-methyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6aS)-5-methyl-6-oxo-N-(2-pyrrolidin-1-ylethyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide
CID 92751438
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
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(2-methoxyethyl)-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 121020861
N-[2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylamino]-2-oxoethyl]cyclopentanecarboxamide
CID 86899023
6-oxo-N-[3-(4-propylpiperazin-1-yl)propyl]-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
CID 46349932
(7aS)-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 990015
3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propan-1-amine;2-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]isoindole-1,3-dione;N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-5-oxo-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-8-carboxamide
CID 160524901
5-methyl-N-[(5-methylfuran-2-yl)methyl]-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide
CID 46349976
2-amino-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methylpropanamide
CID 119902978
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide
CID 122176317
(2Z)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250110
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]pyrrolidine-3-carboxamide
CID 119902990

Frequently Asked Questions

What is the IUPAC name of (6aS)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-methyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide?
The IUPAC name of (6aS)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-methyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide (CID 92751434) is (6aS)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-methyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide.
What is the SMILES notation for (6aS)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-methyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide?
The canonical SMILES for (6aS)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-methyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide is CN1C(=O)[C@@H]2CCCCN2c2ccc(C(=O)NCCCN3CCN(c4cccc(Cl)c4)CC3)cc21.
What is the InChIKey of (6aS)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-methyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide?
The InChIKey is SUSGUQSVCZVPMC-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H34ClN5O2/c1-30-25-18-20(9-10-23(25)33-13-3-2-8-24(33)27(30)35)26(34)29-11-5-12-31-14-16-32(17-15-31)22-7-4-6-21(28)19-22/h4,6-7,9-10,18-19,24H,2-3,5,8,11-17H2,1H3,(H,29,34)/t24-/m0/s1.
What are the key properties of (6aS)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-methyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide?
(6aS)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-methyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide has a molecular weight of 496.06 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-methyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide is sourced from PubChem (CID 92751434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).