3-[3-[benzyl(ethyl)amino]propyl]-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

About 3-[3-[benzyl(ethyl)amino]propyl]-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

3-[3-[benzyl(ethyl)amino]propyl]-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 46504036) has the molecular formula C35H43ClN4O4 and a molecular weight of 619.21 g/mol. Its IUPAC name is 3-[3-[benzyl(ethyl)amino]propyl]-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name	3-[3-[benzyl(ethyl)amino]propyl]-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID	46504036
Molecular Formula	C35H43ClN4O4
Molecular Weight	619.21 g/mol
Exact Mass	618.30
IUPAC Name	3-[3-[benzyl(ethyl)amino]propyl]-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILES	CCN(CCCN1C(=O)C2C(C(=O)Nc3ccc(C)c(Cl)c3)C3C=CC2(O3)C1C(=O)NC1CCCCC1)Cc1ccccc1
InChI	InChI=1S/C35H43ClN4O4/c1-3-39(22-24-11-6-4-7-12-24)19-10-20-40-31(33(42)37-25-13-8-5-9-14-25)35-18-17-28(44-35)29(30(35)34(40)43)32(41)38-26-16-15-23(2)27(36)21-26/h4,6-7,11-12,15-18,21,25,28-31H,3,5,8-10,13-14,19-20,22H2,1-2H3,(H,37,42)(H,38,41)
InChIKey	UDUNPWMGWDRQOU-UHFFFAOYSA-N
XLogP	5.10
TPSA	90.98 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	11
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.21
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[benzyl(ethyl)amino]propyl]-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of 3-[3-[benzyl(ethyl)amino]propyl]-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 46504036) is 3-[3-[benzyl(ethyl)amino]propyl]-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

What is the SMILES notation for 3-[3-[benzyl(ethyl)amino]propyl]-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for 3-[3-[benzyl(ethyl)amino]propyl]-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CCN(CCCN1C(=O)C2C(C(=O)Nc3ccc(C)c(Cl)c3)C3C=CC2(O3)C1C(=O)NC1CCCCC1)Cc1ccccc1.

What is the InChIKey of 3-[3-[benzyl(ethyl)amino]propyl]-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is UDUNPWMGWDRQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43ClN4O4/c1-3-39(22-24-11-6-4-7-12-24)19-10-20-40-31(33(42)37-25-13-8-5-9-14-25)35-18-17-28(44-35)29(30(35)34(40)43)32(41)38-26-16-15-23(2)27(36)21-26/h4,6-7,11-12,15-18,21,25,28-31H,3,5,8-10,13-14,19-20,22H2,1-2H3,(H,37,42)(H,38,41).

What are the key properties of 3-[3-[benzyl(ethyl)amino]propyl]-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

3-[3-[benzyl(ethyl)amino]propyl]-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 619.21 g/mol, XLogP of 5.10, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[benzyl(ethyl)amino]propyl]-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 46504036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).