3-[3-(4-benzylpiperazin-1-yl)propyl]-6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide;hydrochloride

About 3-[3-(4-benzylpiperazin-1-yl)propyl]-6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide;hydrochloride

3-[3-(4-benzylpiperazin-1-yl)propyl]-6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide;hydrochloride (PubChem CID 126478869) has the molecular formula C38H49Cl2N5O4 and a molecular weight of 710.75 g/mol. Its IUPAC name is 3-[3-(4-benzylpiperazin-1-yl)propyl]-6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide;hydrochloride.

Molecular Properties

Compound Name	3-[3-(4-benzylpiperazin-1-yl)propyl]-6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide;hydrochloride
PubChem CID	126478869
Molecular Formula	C38H49Cl2N5O4
Molecular Weight	710.75 g/mol
Exact Mass	709.32
IUPAC Name	3-[3-(4-benzylpiperazin-1-yl)propyl]-6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide;hydrochloride
SMILES	CC1CCCC(NC(=O)C2N(CCCN3CCN(Cc4ccccc4)CC3)C(=O)C3C(C(=O)Nc4ccc(Cl)cc4)C4C=CC32O4)C1C.Cl
InChI	InChI=1S/C38H48ClN5O4.ClH/c1-25-8-6-11-30(26(25)2)41-36(46)34-38-17-16-31(48-38)32(35(45)40-29-14-12-28(39)13-15-29)33(38)37(47)44(34)19-7-18-42-20-22-43(23-21-42)24-27-9-4-3-5-10-27;/h3-5,9-10,12-17,25-26,30-34H,6-8,11,18-24H2,1-2H3,(H,40,45)(H,41,46);1H
InChIKey	PQNZFAZJJIQQBU-UHFFFAOYSA-N
XLogP	5.00
TPSA	94.22 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	49
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	710.75
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-benzylpiperazin-1-yl)propyl]-6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide;hydrochloride?

The IUPAC name of 3-[3-(4-benzylpiperazin-1-yl)propyl]-6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide;hydrochloride (CID 126478869) is 3-[3-(4-benzylpiperazin-1-yl)propyl]-6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide;hydrochloride.

What is the SMILES notation for 3-[3-(4-benzylpiperazin-1-yl)propyl]-6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide;hydrochloride?

The canonical SMILES for 3-[3-(4-benzylpiperazin-1-yl)propyl]-6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide;hydrochloride is CC1CCCC(NC(=O)C2N(CCCN3CCN(Cc4ccccc4)CC3)C(=O)C3C(C(=O)Nc4ccc(Cl)cc4)C4C=CC32O4)C1C.Cl.

What is the InChIKey of 3-[3-(4-benzylpiperazin-1-yl)propyl]-6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide;hydrochloride?

The InChIKey is PQNZFAZJJIQQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48ClN5O4.ClH/c1-25-8-6-11-30(26(25)2)41-36(46)34-38-17-16-31(48-38)32(35(45)40-29-14-12-28(39)13-15-29)33(38)37(47)44(34)19-7-18-42-20-22-43(23-21-42)24-27-9-4-3-5-10-27;/h3-5,9-10,12-17,25-26,30-34H,6-8,11,18-24H2,1-2H3,(H,40,45)(H,41,46);1H.

What are the key properties of 3-[3-(4-benzylpiperazin-1-yl)propyl]-6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide;hydrochloride?

3-[3-(4-benzylpiperazin-1-yl)propyl]-6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide;hydrochloride has a molecular weight of 710.75 g/mol, XLogP of 5.00, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-benzylpiperazin-1-yl)propyl]-6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide;hydrochloride is sourced from PubChem (CID 126478869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).