2-cyclohexyl-1,3-dioxo-N-(3-piperazin-1-ylpropyl)isoindole-5-carboxamide;hydrochloride

C22H31ClN4O3 — CID 119391733

IUPAC2-cyclohexyl-1,3-dioxo-N-(3-piperazin-1-ylpropyl)isoindole-5-carboxamide;hydrochloride
SMILESCl.O=C(NCCCN1CCNCC1)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O
InChIInChI=1S/C22H30N4O3.ClH/c27-20(24-9-4-12-25-13-10-23-11-14-25)16-7-8-18-19(15-16)22(29)26(21(18)28)17-5-2-1-3-6-17;/h7-8,15,17,23H,1-6,9-14H2,(H,24,27);1H
InChIKeyUVVMXMBSBKXBHQ-UHFFFAOYSA-N
MW434.97 g/mol
LogP2.06
Rot. Bonds6

About 2-cyclohexyl-1,3-dioxo-N-(3-piperazin-1-ylpropyl)isoindole-5-carboxamide;hydrochloride

2-cyclohexyl-1,3-dioxo-N-(3-piperazin-1-ylpropyl)isoindole-5-carboxamide;hydrochloride (PubChem CID 119391733) has the molecular formula C22H31ClN4O3 and a molecular weight of 434.97 g/mol. Its IUPAC name is 2-cyclohexyl-1,3-dioxo-N-(3-piperazin-1-ylpropyl)isoindole-5-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-cyclohexyl-1,3-dioxo-N-(3-piperazin-1-ylpropyl)isoindole-5-carboxamide;hydrochloride
PubChem CID119391733
Molecular FormulaC22H31ClN4O3
Molecular Weight434.97 g/mol
Exact Mass434.21
IUPAC Name2-cyclohexyl-1,3-dioxo-N-(3-piperazin-1-ylpropyl)isoindole-5-carboxamide;hydrochloride
SMILESCl.O=C(NCCCN1CCNCC1)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O
InChIInChI=1S/C22H30N4O3.ClH/c27-20(24-9-4-12-25-13-10-23-11-14-25)16-7-8-18-19(15-16)22(29)26(21(18)28)17-5-2-1-3-6-17;/h7-8,15,17,23H,1-6,9-14H2,(H,24,27);1H
InChIKeyUVVMXMBSBKXBHQ-UHFFFAOYSA-N
XLogP2.06
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.97
LogP ≤ 52.06
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-1,3-dioxo-N-(3-piperazin-1-ylpropyl)isoindole-5-carboxamide;hydrochloride?
The IUPAC name of 2-cyclohexyl-1,3-dioxo-N-(3-piperazin-1-ylpropyl)isoindole-5-carboxamide;hydrochloride (CID 119391733) is 2-cyclohexyl-1,3-dioxo-N-(3-piperazin-1-ylpropyl)isoindole-5-carboxamide;hydrochloride.
What is the SMILES notation for 2-cyclohexyl-1,3-dioxo-N-(3-piperazin-1-ylpropyl)isoindole-5-carboxamide;hydrochloride?
The canonical SMILES for 2-cyclohexyl-1,3-dioxo-N-(3-piperazin-1-ylpropyl)isoindole-5-carboxamide;hydrochloride is Cl.O=C(NCCCN1CCNCC1)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O.
What is the InChIKey of 2-cyclohexyl-1,3-dioxo-N-(3-piperazin-1-ylpropyl)isoindole-5-carboxamide;hydrochloride?
The InChIKey is UVVMXMBSBKXBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3.ClH/c27-20(24-9-4-12-25-13-10-23-11-14-25)16-7-8-18-19(15-16)22(29)26(21(18)28)17-5-2-1-3-6-17;/h7-8,15,17,23H,1-6,9-14H2,(H,24,27);1H.
What are the key properties of 2-cyclohexyl-1,3-dioxo-N-(3-piperazin-1-ylpropyl)isoindole-5-carboxamide;hydrochloride?
2-cyclohexyl-1,3-dioxo-N-(3-piperazin-1-ylpropyl)isoindole-5-carboxamide;hydrochloride has a molecular weight of 434.97 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-1,3-dioxo-N-(3-piperazin-1-ylpropyl)isoindole-5-carboxamide;hydrochloride is sourced from PubChem (CID 119391733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).