7-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-propyl-3H-isoindol-1-one

C23H26ClN3O2 — CID 5309255

IUPAC7-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-propyl-3H-isoindol-1-one
SMILESCCCN1Cc2cccc(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)c2C1=O
InChIInChI=1S/C23H26ClN3O2/c1-3-9-27-15-17-5-4-6-19(21(17)23(27)29)22(28)26-12-10-25(11-13-26)20-14-18(24)8-7-16(20)2/h4-8,14H,3,9-13,15H2,1-2H3
InChIKeySEIVEBIITHTAKR-UHFFFAOYSA-N
MW411.93 g/mol
LogP3.98
Rot. Bonds4

About 7-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-propyl-3H-isoindol-1-one

7-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-propyl-3H-isoindol-1-one (PubChem CID 5309255) has the molecular formula C23H26ClN3O2 and a molecular weight of 411.93 g/mol. Its IUPAC name is 7-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-propyl-3H-isoindol-1-one.

Molecular Properties

Compound Name7-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-propyl-3H-isoindol-1-one
PubChem CID5309255
Molecular FormulaC23H26ClN3O2
Molecular Weight411.93 g/mol
Exact Mass411.17
IUPAC Name7-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-propyl-3H-isoindol-1-one
SMILESCCCN1Cc2cccc(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)c2C1=O
InChIInChI=1S/C23H26ClN3O2/c1-3-9-27-15-17-5-4-6-19(21(17)23(27)29)22(28)26-12-10-25(11-13-26)20-14-18(24)8-7-16(20)2/h4-8,14H,3,9-13,15H2,1-2H3
InChIKeySEIVEBIITHTAKR-UHFFFAOYSA-N
XLogP3.98
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.93
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-propyl-3H-isoindol-1-one?
The IUPAC name of 7-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-propyl-3H-isoindol-1-one (CID 5309255) is 7-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-propyl-3H-isoindol-1-one.
What is the SMILES notation for 7-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-propyl-3H-isoindol-1-one?
The canonical SMILES for 7-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-propyl-3H-isoindol-1-one is CCCN1Cc2cccc(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)c2C1=O.
What is the InChIKey of 7-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-propyl-3H-isoindol-1-one?
The InChIKey is SEIVEBIITHTAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O2/c1-3-9-27-15-17-5-4-6-19(21(17)23(27)29)22(28)26-12-10-25(11-13-26)20-14-18(24)8-7-16(20)2/h4-8,14H,3,9-13,15H2,1-2H3.
What are the key properties of 7-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-propyl-3H-isoindol-1-one?
7-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-propyl-3H-isoindol-1-one has a molecular weight of 411.93 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-propyl-3H-isoindol-1-one is sourced from PubChem (CID 5309255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).