3-(4-benzyl-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]propanamide

C32H42ClN7O2 — CID 73328172

IUPAC3-(4-benzyl-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]propanamide
SMILESO=C(CCC1=NNC2N(Cc3ccccc3)C(=O)C3CCCCC3N12)NCCCN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C32H42ClN7O2/c33-25-10-6-11-26(22-25)38-20-18-37(19-21-38)17-7-16-34-30(41)15-14-29-35-36-32-39(23-24-8-2-1-3-9-24)31(42)27-12-4-5-13-28(27)40(29)32/h1-3,6,8-11,22,27-28,32,36H,4-5,7,12-21,23H2,(H,34,41)
InChIKeyWIHFGDFNAQHERB-UHFFFAOYSA-N
MW592.19 g/mol
LogP3.85
Rot. Bonds10

About 3-(4-benzyl-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]propanamide

3-(4-benzyl-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]propanamide (PubChem CID 73328172) has the molecular formula C32H42ClN7O2 and a molecular weight of 592.19 g/mol. Its IUPAC name is 3-(4-benzyl-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]propanamide.

Molecular Properties

Compound Name3-(4-benzyl-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]propanamide
PubChem CID73328172
Molecular FormulaC32H42ClN7O2
Molecular Weight592.19 g/mol
Exact Mass591.31
IUPAC Name3-(4-benzyl-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]propanamide
SMILESO=C(CCC1=NNC2N(Cc3ccccc3)C(=O)C3CCCCC3N12)NCCCN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C32H42ClN7O2/c33-25-10-6-11-26(22-25)38-20-18-37(19-21-38)17-7-16-34-30(41)15-14-29-35-36-32-39(23-24-8-2-1-3-9-24)31(42)27-12-4-5-13-28(27)40(29)32/h1-3,6,8-11,22,27-28,32,36H,4-5,7,12-21,23H2,(H,34,41)
InChIKeyWIHFGDFNAQHERB-UHFFFAOYSA-N
XLogP3.85
TPSA83.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.19
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(4-benzyl-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]propanamide 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

N-[2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylamino]-2-oxoethyl]cyclopentanecarboxamide
CID 86899023
3-(3-chlorophenyl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]propanamide
CID 55662231
3-phenyl-N-[3-(4-phenylpiperazin-1-yl)propyl]propanamide
CID 42224470
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methoxyacetamide
CID 56783071
4-(4-chlorophenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]butanamide
CID 55778311
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)propanamide
CID 20881106
N-[4-(4-benzylpiperazin-1-yl)butyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 60544904
3-(4-benzylpiperazin-1-yl)-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one
CID 155565209
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]pyrrolidine-3-carboxamide
CID 119902990
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(3-methyl-2-oxoquinoxalin-1-yl)propanamide
CID 46324439
N-[3-oxo-3-[4-(4-phenylpiperazin-1-yl)butylamino]propyl]cyclohexanecarboxamide
CID 86878613
4-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]butanamide;trihydrochloride
CID 119903745

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzyl-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]propanamide?
The IUPAC name of 3-(4-benzyl-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]propanamide (CID 73328172) is 3-(4-benzyl-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]propanamide.
What is the SMILES notation for 3-(4-benzyl-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]propanamide?
The canonical SMILES for 3-(4-benzyl-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]propanamide is O=C(CCC1=NNC2N(Cc3ccccc3)C(=O)C3CCCCC3N12)NCCCN1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 3-(4-benzyl-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]propanamide?
The InChIKey is WIHFGDFNAQHERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42ClN7O2/c33-25-10-6-11-26(22-25)38-20-18-37(19-21-38)17-7-16-34-30(41)15-14-29-35-36-32-39(23-24-8-2-1-3-9-24)31(42)27-12-4-5-13-28(27)40(29)32/h1-3,6,8-11,22,27-28,32,36H,4-5,7,12-21,23H2,(H,34,41).
What are the key properties of 3-(4-benzyl-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]propanamide?
3-(4-benzyl-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]propanamide has a molecular weight of 592.19 g/mol, XLogP of 3.85, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzyl-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]propanamide is sourced from PubChem (CID 73328172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).