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

C24H33ClN4O3 — CID 11363178

IUPACN-[(3S)-1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2,5-dioxopyrrolidin-3-yl]cyclohexanecarboxamide
SMILESO=C(N[C@H]1CC(=O)N(CCCN2CCN(c3cccc(Cl)c3)CC2)C1=O)C1CCCCC1
InChIInChI=1S/C24H33ClN4O3/c25-19-8-4-9-20(16-19)28-14-12-27(13-15-28)10-5-11-29-22(30)17-21(24(29)32)26-23(31)18-6-2-1-3-7-18/h4,8-9,16,18,21H,1-3,5-7,10-15,17H2,(H,26,31)/t21-/m0/s1
InChIKeyYJFXVCRKQWQQLT-NRFANRHFSA-N
MW461.01 g/mol
LogP2.68
Rot. Bonds7

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

N-[(3S)-1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2,5-dioxopyrrolidin-3-yl]cyclohexanecarboxamide (PubChem CID 11363178) has the molecular formula C24H33ClN4O3 and a molecular weight of 461.01 g/mol. Its IUPAC name is N-[(3S)-1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2,5-dioxopyrrolidin-3-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(3S)-1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2,5-dioxopyrrolidin-3-yl]cyclohexanecarboxamide
PubChem CID11363178
Molecular FormulaC24H33ClN4O3
Molecular Weight461.01 g/mol
Exact Mass460.22
IUPAC NameN-[(3S)-1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2,5-dioxopyrrolidin-3-yl]cyclohexanecarboxamide
SMILESO=C(N[C@H]1CC(=O)N(CCCN2CCN(c3cccc(Cl)c3)CC2)C1=O)C1CCCCC1
InChIInChI=1S/C24H33ClN4O3/c25-19-8-4-9-20(16-19)28-14-12-27(13-15-28)10-5-11-29-22(30)17-21(24(29)32)26-23(31)18-6-2-1-3-7-18/h4,8-9,16,18,21H,1-3,5-7,10-15,17H2,(H,26,31)/t21-/m0/s1
InChIKeyYJFXVCRKQWQQLT-NRFANRHFSA-N
XLogP2.68
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.01
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2,5-dioxopyrrolidin-3-yl]cyclohexanecarboxamide?
The IUPAC name of N-[(3S)-1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2,5-dioxopyrrolidin-3-yl]cyclohexanecarboxamide (CID 11363178) is N-[(3S)-1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2,5-dioxopyrrolidin-3-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(3S)-1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2,5-dioxopyrrolidin-3-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[(3S)-1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2,5-dioxopyrrolidin-3-yl]cyclohexanecarboxamide is O=C(N[C@H]1CC(=O)N(CCCN2CCN(c3cccc(Cl)c3)CC2)C1=O)C1CCCCC1.
What is the InChIKey of N-[(3S)-1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2,5-dioxopyrrolidin-3-yl]cyclohexanecarboxamide?
The InChIKey is YJFXVCRKQWQQLT-NRFANRHFSA-N. The full InChI is InChI=1S/C24H33ClN4O3/c25-19-8-4-9-20(16-19)28-14-12-27(13-15-28)10-5-11-29-22(30)17-21(24(29)32)26-23(31)18-6-2-1-3-7-18/h4,8-9,16,18,21H,1-3,5-7,10-15,17H2,(H,26,31)/t21-/m0/s1.
What are the key properties of N-[(3S)-1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2,5-dioxopyrrolidin-3-yl]cyclohexanecarboxamide?
N-[(3S)-1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2,5-dioxopyrrolidin-3-yl]cyclohexanecarboxamide has a molecular weight of 461.01 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2,5-dioxopyrrolidin-3-yl]cyclohexanecarboxamide is sourced from PubChem (CID 11363178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).