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

C64H81Cl3N10O4 — CID 160524901

IUPAC3-[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
SMILESCc1ccc(Cl)cc1N1CCN(CCCN)CC1.Cc1ccc(Cl)cc1N1CCN(CCCN2C(=O)c3ccccc3C2=O)CC1.Cc1ccc(Cl)cc1N1CCN(CCCNC(=O)c2ccc3c(c2)CC(=O)C2CCCCN32)CC1
InChIInChI=1S/C28H35ClN4O2.C22H24ClN3O2.C14H22ClN3/c1-20-6-8-23(29)19-26(20)32-15-13-31(14-16-32)11-4-10-30-28(35)21-7-9-24-22(17-21)18-27(34)25-5-2-3-12-33(24)25;1-16-7-8-17(23)15-20(16)25-13-11-24(12-14-25)9-4-10-26-21(27)18-5-2-3-6-19(18)22(26)28;1-12-3-4-13(15)11-14(12)18-9-7-17(8-10-18)6-2-5-16/h6-9,17,19,25H,2-5,10-16,18H2,1H3,(H,30,35);2-3,5-8,15H,4,9-14H2,1H3;3-4,11H,2,5-10,16H2,1H3
InChIKeyQUTLAMQICYAEDK-UHFFFAOYSA-N
MW1160.78 g/mol
LogP9.65
Rot. Bonds15

About 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

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 (PubChem CID 160524901) has the molecular formula C64H81Cl3N10O4 and a molecular weight of 1160.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID160524901
Molecular FormulaC64H81Cl3N10O4
Molecular Weight1160.78 g/mol
Exact Mass1158.55
IUPAC Name3-[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
SMILESCc1ccc(Cl)cc1N1CCN(CCCN)CC1.Cc1ccc(Cl)cc1N1CCN(CCCN2C(=O)c3ccccc3C2=O)CC1.Cc1ccc(Cl)cc1N1CCN(CCCNC(=O)c2ccc3c(c2)CC(=O)C2CCCCN32)CC1
InChIInChI=1S/C28H35ClN4O2.C22H24ClN3O2.C14H22ClN3/c1-20-6-8-23(29)19-26(20)32-15-13-31(14-16-32)11-4-10-30-28(35)21-7-9-24-22(17-21)18-27(34)25-5-2-3-12-33(24)25;1-16-7-8-17(23)15-20(16)25-13-11-24(12-14-25)9-4-10-26-21(27)18-5-2-3-6-19(18)22(26)28;1-12-3-4-13(15)11-14(12)18-9-7-17(8-10-18)6-2-5-16/h6-9,17,19,25H,2-5,10-16,18H2,1H3,(H,30,35);2-3,5-8,15H,4,9-14H2,1H3;3-4,11H,2,5-10,16H2,1H3
InChIKeyQUTLAMQICYAEDK-UHFFFAOYSA-N
XLogP9.65
TPSA132.25 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001160.78
LogP ≤ 59.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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
N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20885137
5-benzyl-N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-4-oxo-3a,9b-dihydro-1H-pyrrolo[3,2-c]quinoline-7-carboxamide
CID 67425371
6-oxo-N-[3-(4-propylpiperazin-1-yl)propyl]-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
CID 46349932
4-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-(3-piperidin-1-ylpropyl)benzamide
CID 93062036
N-[3-(azepan-1-yl)propyl]-2-butyl-1,3-dioxoisoindole-5-carboxamide
CID 30942271
N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-9H-fluorene-2-carboxamide
CID 15463155
2-[6-[4-(2-chlorophenyl)piperazin-1-yl]hexyl]isoindole-1,3-dione;hydrobromide
CID 24839637
2-(2-methylphenyl)-1,3-dioxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]isoindole-5-carboxamide
CID 39540741
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
(3R,4R)-N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 98224618
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(Cl)cc1N1CCN(CCCN)CC1.Cc1ccc(Cl)cc1N1CCN(CCCN2C(=O)c3ccccc3C2=O)CC1.Cc1ccc(Cl)cc1N1CCN(CCCNC(=O)c2ccc3c(c2)CC(=O)C2CCCCN32)CC1.
What is the InChIKey of 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?
The InChIKey is QUTLAMQICYAEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN4O2.C22H24ClN3O2.C14H22ClN3/c1-20-6-8-23(29)19-26(20)32-15-13-31(14-16-32)11-4-10-30-28(35)21-7-9-24-22(17-21)18-27(34)25-5-2-3-12-33(24)25;1-16-7-8-17(23)15-20(16)25-13-11-24(12-14-25)9-4-10-26-21(27)18-5-2-3-6-19(18)22(26)28;1-12-3-4-13(15)11-14(12)18-9-7-17(8-10-18)6-2-5-16/h6-9,17,19,25H,2-5,10-16,18H2,1H3,(H,30,35);2-3,5-8,15H,4,9-14H2,1H3;3-4,11H,2,5-10,16H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 1160.78 g/mol, XLogP of 9.65, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160524901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).