3-[(11E)-11-[3-[4-amino-4-(4-chlorophenyl)piperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]prop-2-yn-1-ol

About 3-[(11E)-11-[3-[4-amino-4-(4-chlorophenyl)piperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]prop-2-yn-1-ol

3-[(11E)-11-[3-[4-amino-4-(4-chlorophenyl)piperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]prop-2-yn-1-ol (PubChem CID 70668731) has the molecular formula C30H30ClN3O2 and a molecular weight of 500.04 g/mol. Its IUPAC name is 3-[(11E)-11-[3-[4-amino-4-(4-chlorophenyl)piperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name	3-[(11E)-11-[3-[4-amino-4-(4-chlorophenyl)piperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]prop-2-yn-1-ol
PubChem CID	70668731
Molecular Formula	C30H30ClN3O2
Molecular Weight	500.04 g/mol
Exact Mass	499.20
IUPAC Name	3-[(11E)-11-[3-[4-amino-4-(4-chlorophenyl)piperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]prop-2-yn-1-ol
SMILES	NC1(c2ccc(Cl)cc2)CCN(CC/C=C2/c3cc(C#CCO)ccc3OCc3ncccc32)CC1
InChI	InChI=1S/C30H30ClN3O2/c31-24-10-8-23(9-11-24)30(32)13-17-34(18-14-30)16-2-6-25-26-5-1-15-33-28(26)21-36-29-12-7-22(4-3-19-35)20-27(25)29/h1,5-12,15,20,35H,2,13-14,16-19,21,32H2/b25-6+
InChIKey	BIMFPQYRUNVYMM-KXEZBXAJSA-N
XLogP	4.74
TPSA	71.61 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.04
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[(11E)-11-[3-[4-amino-4-(4-chlorophenyl)piperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]prop-2-yn-1-ol?

The IUPAC name of 3-[(11E)-11-[3-[4-amino-4-(4-chlorophenyl)piperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]prop-2-yn-1-ol (CID 70668731) is 3-[(11E)-11-[3-[4-amino-4-(4-chlorophenyl)piperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]prop-2-yn-1-ol.

What is the SMILES notation for 3-[(11E)-11-[3-[4-amino-4-(4-chlorophenyl)piperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]prop-2-yn-1-ol?

The canonical SMILES for 3-[(11E)-11-[3-[4-amino-4-(4-chlorophenyl)piperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]prop-2-yn-1-ol is NC1(c2ccc(Cl)cc2)CCN(CC/C=C2/c3cc(C#CCO)ccc3OCc3ncccc32)CC1.

What is the InChIKey of 3-[(11E)-11-[3-[4-amino-4-(4-chlorophenyl)piperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]prop-2-yn-1-ol?

The InChIKey is BIMFPQYRUNVYMM-KXEZBXAJSA-N. The full InChI is InChI=1S/C30H30ClN3O2/c31-24-10-8-23(9-11-24)30(32)13-17-34(18-14-30)16-2-6-25-26-5-1-15-33-28(26)21-36-29-12-7-22(4-3-19-35)20-27(25)29/h1,5-12,15,20,35H,2,13-14,16-19,21,32H2/b25-6+.

What are the key properties of 3-[(11E)-11-[3-[4-amino-4-(4-chlorophenyl)piperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]prop-2-yn-1-ol?

3-[(11E)-11-[3-[4-amino-4-(4-chlorophenyl)piperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]prop-2-yn-1-ol has a molecular weight of 500.04 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(11E)-11-[3-[4-amino-4-(4-chlorophenyl)piperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]prop-2-yn-1-ol is sourced from PubChem (CID 70668731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).