1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-[(4-chlorophenyl)methyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C30H37ClN6O2 — CID 73452774

IUPAC1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-[(4-chlorophenyl)methyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESO=C(CCC1=NNC2N(Cc3ccc(Cl)cc3)C(=O)C3CCCCC3N12)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C30H37ClN6O2/c31-24-12-10-23(11-13-24)21-36-29(39)25-8-4-5-9-26(25)37-27(32-33-30(36)37)14-15-28(38)35-18-16-34(17-19-35)20-22-6-2-1-3-7-22/h1-3,6-7,10-13,25-26,30,33H,4-5,8-9,14-21H2
InChIKeyQJSOJDXTIWEAQM-UHFFFAOYSA-N
MW549.12 g/mol
LogP3.87
Rot. Bonds7

About 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-[(4-chlorophenyl)methyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-[(4-chlorophenyl)methyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 73452774) has the molecular formula C30H37ClN6O2 and a molecular weight of 549.12 g/mol. Its IUPAC name is 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-[(4-chlorophenyl)methyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-[(4-chlorophenyl)methyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID73452774
Molecular FormulaC30H37ClN6O2
Molecular Weight549.12 g/mol
Exact Mass548.27
IUPAC Name1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-[(4-chlorophenyl)methyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESO=C(CCC1=NNC2N(Cc3ccc(Cl)cc3)C(=O)C3CCCCC3N12)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C30H37ClN6O2/c31-24-12-10-23(11-13-24)21-36-29(39)25-8-4-5-9-26(25)37-27(32-33-30(36)37)14-15-28(38)35-18-16-34(17-19-35)20-22-6-2-1-3-7-22/h1-3,6-7,10-13,25-26,30,33H,4-5,8-9,14-21H2
InChIKeyQJSOJDXTIWEAQM-UHFFFAOYSA-N
XLogP3.87
TPSA71.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.12
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-[(4-chlorophenyl)methyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

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Launch Full Analysis

Related Compounds

4-[(4-fluorophenyl)methyl]-1-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 73450885
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
(3aS,7aS)-2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 8713466
2-[3-(4-benzyl-1,4-diazepan-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 51279435
1-(4-benzylpiperazin-1-yl)-3-[2-(4-chlorophenyl)ethylamino]propan-1-one
CID 109026849
(1S,6R)-7-benzyl-7-azabicyclo[4.2.0]octan-8-one
CID 14190975
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-cyclopentylethanone
CID 112764711
1-(4-benzylpiperazin-1-yl)-3-(2,6-dichlorophenyl)propan-1-one
CID 100600205
1-(4-benzyl-1,4-diazepan-1-yl)-3-cyclopentylpropan-1-one
CID 23768554
3-(1H-benzimidazol-2-yl)-1-(4-benzylpiperazin-1-yl)propan-1-one
CID 17446698
3-(4-chlorophenyl)-1-[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536940
1-(4-benzylpiperazin-1-yl)butan-1-one
CID 874457

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-[(4-chlorophenyl)methyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-[(4-chlorophenyl)methyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 73452774) is 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-[(4-chlorophenyl)methyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-[(4-chlorophenyl)methyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-[(4-chlorophenyl)methyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one is O=C(CCC1=NNC2N(Cc3ccc(Cl)cc3)C(=O)C3CCCCC3N12)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-[(4-chlorophenyl)methyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is QJSOJDXTIWEAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN6O2/c31-24-12-10-23(11-13-24)21-36-29(39)25-8-4-5-9-26(25)37-27(32-33-30(36)37)14-15-28(38)35-18-16-34(17-19-35)20-22-6-2-1-3-7-22/h1-3,6-7,10-13,25-26,30,33H,4-5,8-9,14-21H2.
What are the key properties of 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-[(4-chlorophenyl)methyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-[(4-chlorophenyl)methyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 549.12 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-[(4-chlorophenyl)methyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 73452774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).