2-[11-[3-[3-[(4-chlorophenyl)methyl-(2-methylpropyl)amino]pyrrolidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol

C34H42ClN3O2 — CID 66757903

About 2-[11-[3-[3-[(4-chlorophenyl)methyl-(2-methylpropyl)amino]pyrrolidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol

2-[11-[3-[3-[(4-chlorophenyl)methyl-(2-methylpropyl)amino]pyrrolidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol (PubChem CID 66757903) has the molecular formula C34H42ClN3O2 and a molecular weight of 560.18 g/mol. Its IUPAC name is 2-[11-[3-[3-[(4-chlorophenyl)methyl-(2-methylpropyl)amino]pyrrolidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[11-[3-[3-[(4-chlorophenyl)methyl-(2-methylpropyl)amino]pyrrolidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol
• PubChem CID: 66757903
• Molecular Formula: C34H42ClN3O2
• Molecular Weight: 560.18 g/mol
• Exact Mass: 559.30
• IUPAC Name: 2-[11-[3-[3-[(4-chlorophenyl)methyl-(2-methylpropyl)amino]pyrrolidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol
• SMILES: CC(C)CN(Cc1ccc(Cl)cc1)C1CCN(CCC=C2c3cc(C(C)(C)O)ccc3OCc3ncccc32)C1
• InChI: InChI=1S/C34H42ClN3O2/c1-24(2)20-38(21-25-9-12-27(35)13-10-25)28-15-18-37(22-28)17-6-8-29-30-7-5-16-36-32(30)23-40-33-14-11-26(19-31(29)33)34(3,4)39/h5,7-14,16,19,24,28,39H,6,15,17-18,20-23H2,1-4H3
• InChIKey: QFJDRPJJODRAGU-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 48.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.18
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[11-[3-[3-[(4-chlorophenyl)methyl-(2-methylpropyl)amino]pyrrolidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol?

The IUPAC name of 2-[11-[3-[3-[(4-chlorophenyl)methyl-(2-methylpropyl)amino]pyrrolidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol (CID 66757903) is 2-[11-[3-[3-[(4-chlorophenyl)methyl-(2-methylpropyl)amino]pyrrolidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol.

What is the SMILES notation for 2-[11-[3-[3-[(4-chlorophenyl)methyl-(2-methylpropyl)amino]pyrrolidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol?

The canonical SMILES for 2-[11-[3-[3-[(4-chlorophenyl)methyl-(2-methylpropyl)amino]pyrrolidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol is CC(C)CN(Cc1ccc(Cl)cc1)C1CCN(CCC=C2c3cc(C(C)(C)O)ccc3OCc3ncccc32)C1.

What is the InChIKey of 2-[11-[3-[3-[(4-chlorophenyl)methyl-(2-methylpropyl)amino]pyrrolidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol?

The InChIKey is QFJDRPJJODRAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42ClN3O2/c1-24(2)20-38(21-25-9-12-27(35)13-10-25)28-15-18-37(22-28)17-6-8-29-30-7-5-16-36-32(30)23-40-33-14-11-26(19-31(29)33)34(3,4)39/h5,7-14,16,19,24,28,39H,6,15,17-18,20-23H2,1-4H3.

What are the key properties of 2-[11-[3-[3-[(4-chlorophenyl)methyl-(2-methylpropyl)amino]pyrrolidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol?

2-[11-[3-[3-[(4-chlorophenyl)methyl-(2-methylpropyl)amino]pyrrolidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol has a molecular weight of 560.18 g/mol, XLogP of 6.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[11-[3-[3-[(4-chlorophenyl)methyl-(2-methylpropyl)amino]pyrrolidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol is sourced from PubChem (CID 66757903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).