2-cyclohexyl-6-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]-3H-isoindol-1-one

C31H35N3O — CID 12043715

IUPAC2-cyclohexyl-6-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]-3H-isoindol-1-one
SMILESO=C1c2cc(N3CCN(Cc4ccc(-c5ccccc5)cc4)CC3)ccc2CN1C1CCCCC1
InChIInChI=1S/C31H35N3O/c35-31-30-21-29(16-15-27(30)23-34(31)28-9-5-2-6-10-28)33-19-17-32(18-20-33)22-24-11-13-26(14-12-24)25-7-3-1-4-8-25/h1,3-4,7-8,11-16,21,28H,2,5-6,9-10,17-20,22-23H2
InChIKeyLDIUYRGDYFZHBP-UHFFFAOYSA-N
MW465.64 g/mol
LogP5.96
Rot. Bonds5

About 2-cyclohexyl-6-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]-3H-isoindol-1-one

2-cyclohexyl-6-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]-3H-isoindol-1-one (PubChem CID 12043715) has the molecular formula C31H35N3O and a molecular weight of 465.64 g/mol. Its IUPAC name is 2-cyclohexyl-6-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-cyclohexyl-6-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]-3H-isoindol-1-one
PubChem CID12043715
Molecular FormulaC31H35N3O
Molecular Weight465.64 g/mol
Exact Mass465.28
IUPAC Name2-cyclohexyl-6-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]-3H-isoindol-1-one
SMILESO=C1c2cc(N3CCN(Cc4ccc(-c5ccccc5)cc4)CC3)ccc2CN1C1CCCCC1
InChIInChI=1S/C31H35N3O/c35-31-30-21-29(16-15-27(30)23-34(31)28-9-5-2-6-10-28)33-19-17-32(18-20-33)22-24-11-13-26(14-12-24)25-7-3-1-4-8-25/h1,3-4,7-8,11-16,21,28H,2,5-6,9-10,17-20,22-23H2
InChIKeyLDIUYRGDYFZHBP-UHFFFAOYSA-N
XLogP5.96
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.64
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-6-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]-3H-isoindol-1-one?
The IUPAC name of 2-cyclohexyl-6-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]-3H-isoindol-1-one (CID 12043715) is 2-cyclohexyl-6-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-cyclohexyl-6-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-cyclohexyl-6-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]-3H-isoindol-1-one is O=C1c2cc(N3CCN(Cc4ccc(-c5ccccc5)cc4)CC3)ccc2CN1C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-6-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]-3H-isoindol-1-one?
The InChIKey is LDIUYRGDYFZHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O/c35-31-30-21-29(16-15-27(30)23-34(31)28-9-5-2-6-10-28)33-19-17-32(18-20-33)22-24-11-13-26(14-12-24)25-7-3-1-4-8-25/h1,3-4,7-8,11-16,21,28H,2,5-6,9-10,17-20,22-23H2.
What are the key properties of 2-cyclohexyl-6-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]-3H-isoindol-1-one?
2-cyclohexyl-6-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]-3H-isoindol-1-one has a molecular weight of 465.64 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-6-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]-3H-isoindol-1-one is sourced from PubChem (CID 12043715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).