2-[(4-chlorophenyl)methyl]-3-hydroxy-N-[3-(2-propan-2-ylpiperidin-1-yl)propyl]isoindole-5-carboxamide

C27H34ClN3O2 — CID 91606907

About 2-[(4-chlorophenyl)methyl]-3-hydroxy-N-[3-(2-propan-2-ylpiperidin-1-yl)propyl]isoindole-5-carboxamide

2-[(4-chlorophenyl)methyl]-3-hydroxy-N-[3-(2-propan-2-ylpiperidin-1-yl)propyl]isoindole-5-carboxamide (PubChem CID 91606907) has the molecular formula C27H34ClN3O2 and a molecular weight of 468.04 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-3-hydroxy-N-[3-(2-propan-2-ylpiperidin-1-yl)propyl]isoindole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)methyl]-3-hydroxy-N-[3-(2-propan-2-ylpiperidin-1-yl)propyl]isoindole-5-carboxamide
• PubChem CID: 91606907
• Molecular Formula: C27H34ClN3O2
• Molecular Weight: 468.04 g/mol
• Exact Mass: 467.23
• IUPAC Name: 2-[(4-chlorophenyl)methyl]-3-hydroxy-N-[3-(2-propan-2-ylpiperidin-1-yl)propyl]isoindole-5-carboxamide
• SMILES: CC(C)C1CCCCN1CCCNC(=O)c1ccc2cn(Cc3ccc(Cl)cc3)c(O)c2c1
• InChI: InChI=1S/C27H34ClN3O2/c1-19(2)25-6-3-4-14-30(25)15-5-13-29-26(32)21-9-10-22-18-31(27(33)24(22)16-21)17-20-7-11-23(28)12-8-20/h7-12,16,18-19,25,33H,3-6,13-15,17H2,1-2H3,(H,29,32)
• InChIKey: SJVNXMVWFIDKRP-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 57.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.04
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-3-hydroxy-N-[3-(2-propan-2-ylpiperidin-1-yl)propyl]isoindole-5-carboxamide?

The IUPAC name of 2-[(4-chlorophenyl)methyl]-3-hydroxy-N-[3-(2-propan-2-ylpiperidin-1-yl)propyl]isoindole-5-carboxamide (CID 91606907) is 2-[(4-chlorophenyl)methyl]-3-hydroxy-N-[3-(2-propan-2-ylpiperidin-1-yl)propyl]isoindole-5-carboxamide.

What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-3-hydroxy-N-[3-(2-propan-2-ylpiperidin-1-yl)propyl]isoindole-5-carboxamide?

The canonical SMILES for 2-[(4-chlorophenyl)methyl]-3-hydroxy-N-[3-(2-propan-2-ylpiperidin-1-yl)propyl]isoindole-5-carboxamide is CC(C)C1CCCCN1CCCNC(=O)c1ccc2cn(Cc3ccc(Cl)cc3)c(O)c2c1.

What is the InChIKey of 2-[(4-chlorophenyl)methyl]-3-hydroxy-N-[3-(2-propan-2-ylpiperidin-1-yl)propyl]isoindole-5-carboxamide?

The InChIKey is SJVNXMVWFIDKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN3O2/c1-19(2)25-6-3-4-14-30(25)15-5-13-29-26(32)21-9-10-22-18-31(27(33)24(22)16-21)17-20-7-11-23(28)12-8-20/h7-12,16,18-19,25,33H,3-6,13-15,17H2,1-2H3,(H,29,32).

What are the key properties of 2-[(4-chlorophenyl)methyl]-3-hydroxy-N-[3-(2-propan-2-ylpiperidin-1-yl)propyl]isoindole-5-carboxamide?

2-[(4-chlorophenyl)methyl]-3-hydroxy-N-[3-(2-propan-2-ylpiperidin-1-yl)propyl]isoindole-5-carboxamide has a molecular weight of 468.04 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)methyl]-3-hydroxy-N-[3-(2-propan-2-ylpiperidin-1-yl)propyl]isoindole-5-carboxamide is sourced from PubChem (CID 91606907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).