N-[(3S)-1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-2,5-dioxopyrrolidin-3-yl]cyclohexanecarboxamide

C25H35ClN4O3 — CID 11442899

IUPACN-[(3S)-1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-2,5-dioxopyrrolidin-3-yl]cyclohexanecarboxamide
SMILESO=C(N[C@H]1CC(=O)N(CCCCN2CCN(c3cccc(Cl)c3)CC2)C1=O)C1CCCCC1
InChIInChI=1S/C25H35ClN4O3/c26-20-9-6-10-21(17-20)29-15-13-28(14-16-29)11-4-5-12-30-23(31)18-22(25(30)33)27-24(32)19-7-2-1-3-8-19/h6,9-10,17,19,22H,1-5,7-8,11-16,18H2,(H,27,32)/t22-/m0/s1
InChIKeyJQGSUXZAAKIPPD-QFIPXVFZSA-N
MW475.03 g/mol
LogP3.07
Rot. Bonds8

About N-[(3S)-1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-2,5-dioxopyrrolidin-3-yl]cyclohexanecarboxamide

N-[(3S)-1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-2,5-dioxopyrrolidin-3-yl]cyclohexanecarboxamide (PubChem CID 11442899) has the molecular formula C25H35ClN4O3 and a molecular weight of 475.03 g/mol. Its IUPAC name is N-[(3S)-1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-2,5-dioxopyrrolidin-3-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(3S)-1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-2,5-dioxopyrrolidin-3-yl]cyclohexanecarboxamide
PubChem CID11442899
Molecular FormulaC25H35ClN4O3
Molecular Weight475.03 g/mol
Exact Mass474.24
IUPAC NameN-[(3S)-1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-2,5-dioxopyrrolidin-3-yl]cyclohexanecarboxamide
SMILESO=C(N[C@H]1CC(=O)N(CCCCN2CCN(c3cccc(Cl)c3)CC2)C1=O)C1CCCCC1
InChIInChI=1S/C25H35ClN4O3/c26-20-9-6-10-21(17-20)29-15-13-28(14-16-29)11-4-5-12-30-23(31)18-22(25(30)33)27-24(32)19-7-2-1-3-8-19/h6,9-10,17,19,22H,1-5,7-8,11-16,18H2,(H,27,32)/t22-/m0/s1
InChIKeyJQGSUXZAAKIPPD-QFIPXVFZSA-N
XLogP3.07
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.03
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-cyclohexylpyrrolidine-2,5-dione
CID 25269976
N-[2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylamino]-2-oxoethyl]cyclopentanecarboxamide
CID 86899023
(7aS)-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 990015
4-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 14086477
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-cycloheptylacetamide
CID 6464509
2-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3,5,6,7,8,8a-hexahydro-1H-imidazo[1,5-a]pyridine
CID 10571609
[4-(3-chlorophenyl)piperazin-1-yl]-cyclohexylmethanone
CID 798144
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]pyrrolidine-3-carboxamide
CID 119902990
2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-N-cyclohexylcyclopropane-1-carboxamide
CID 142164376
5-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylpentan-1-amine
CID 62424615
N-[5-[4-(3-chlorophenyl)piperazin-1-yl]-2-pyridinyl]cyclohexanecarboxamide
CID 113029443
(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

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-2,5-dioxopyrrolidin-3-yl]cyclohexanecarboxamide?
The IUPAC name of N-[(3S)-1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-2,5-dioxopyrrolidin-3-yl]cyclohexanecarboxamide (CID 11442899) is N-[(3S)-1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-2,5-dioxopyrrolidin-3-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(3S)-1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-2,5-dioxopyrrolidin-3-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[(3S)-1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-2,5-dioxopyrrolidin-3-yl]cyclohexanecarboxamide is O=C(N[C@H]1CC(=O)N(CCCCN2CCN(c3cccc(Cl)c3)CC2)C1=O)C1CCCCC1.
What is the InChIKey of N-[(3S)-1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-2,5-dioxopyrrolidin-3-yl]cyclohexanecarboxamide?
The InChIKey is JQGSUXZAAKIPPD-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H35ClN4O3/c26-20-9-6-10-21(17-20)29-15-13-28(14-16-29)11-4-5-12-30-23(31)18-22(25(30)33)27-24(32)19-7-2-1-3-8-19/h6,9-10,17,19,22H,1-5,7-8,11-16,18H2,(H,27,32)/t22-/m0/s1.
What are the key properties of N-[(3S)-1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-2,5-dioxopyrrolidin-3-yl]cyclohexanecarboxamide?
N-[(3S)-1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-2,5-dioxopyrrolidin-3-yl]cyclohexanecarboxamide has a molecular weight of 475.03 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-2,5-dioxopyrrolidin-3-yl]cyclohexanecarboxamide is sourced from PubChem (CID 11442899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).