3-[2-[butyl(methyl)amino]ethyl]-6-N-(3,5-dichlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

About 3-[2-[butyl(methyl)amino]ethyl]-6-N-(3,5-dichlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

3-[2-[butyl(methyl)amino]ethyl]-6-N-(3,5-dichlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 46503701) has the molecular formula C31H42Cl2N4O4 and a molecular weight of 605.61 g/mol. Its IUPAC name is 3-[2-[butyl(methyl)amino]ethyl]-6-N-(3,5-dichlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name	3-[2-[butyl(methyl)amino]ethyl]-6-N-(3,5-dichlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID	46503701
Molecular Formula	C31H42Cl2N4O4
Molecular Weight	605.61 g/mol
Exact Mass	604.26
IUPAC Name	3-[2-[butyl(methyl)amino]ethyl]-6-N-(3,5-dichlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILES	CCCCN(C)CCN1C(=O)C2C(C(=O)Nc3cc(Cl)cc(Cl)c3)C3C=CC2(O3)C1C(=O)NC1CCCC(C)C1C
InChI	InChI=1S/C31H42Cl2N4O4/c1-5-6-12-36(4)13-14-37-27(29(39)35-23-9-7-8-18(2)19(23)3)31-11-10-24(41-31)25(26(31)30(37)40)28(38)34-22-16-20(32)15-21(33)17-22/h10-11,15-19,23-27H,5-9,12-14H2,1-4H3,(H,34,38)(H,35,39)
InChIKey	NLVGJACSNSEOTN-UHFFFAOYSA-N
XLogP	4.76
TPSA	90.98 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	10
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.61
LogP ≤ 5	4.76
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-[2-[butyl(methyl)amino]ethyl]-6-N-(3,5-dichlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of 3-[2-[butyl(methyl)amino]ethyl]-6-N-(3,5-dichlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 46503701) is 3-[2-[butyl(methyl)amino]ethyl]-6-N-(3,5-dichlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

What is the SMILES notation for 3-[2-[butyl(methyl)amino]ethyl]-6-N-(3,5-dichlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for 3-[2-[butyl(methyl)amino]ethyl]-6-N-(3,5-dichlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CCCCN(C)CCN1C(=O)C2C(C(=O)Nc3cc(Cl)cc(Cl)c3)C3C=CC2(O3)C1C(=O)NC1CCCC(C)C1C.

What is the InChIKey of 3-[2-[butyl(methyl)amino]ethyl]-6-N-(3,5-dichlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is NLVGJACSNSEOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42Cl2N4O4/c1-5-6-12-36(4)13-14-37-27(29(39)35-23-9-7-8-18(2)19(23)3)31-11-10-24(41-31)25(26(31)30(37)40)28(38)34-22-16-20(32)15-21(33)17-22/h10-11,15-19,23-27H,5-9,12-14H2,1-4H3,(H,34,38)(H,35,39).

What are the key properties of 3-[2-[butyl(methyl)amino]ethyl]-6-N-(3,5-dichlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

3-[2-[butyl(methyl)amino]ethyl]-6-N-(3,5-dichlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 605.61 g/mol, XLogP of 4.76, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[butyl(methyl)amino]ethyl]-6-N-(3,5-dichlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 46503701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).