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

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

3-butyl-2-N-(2,3-dimethylcyclohexyl)-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 4189099) has the molecular formula C29H39N3O5 and a molecular weight of 509.65 g/mol. Its IUPAC name is 3-butyl-2-N-(2,3-dimethylcyclohexyl)-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name	3-butyl-2-N-(2,3-dimethylcyclohexyl)-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID	4189099
Molecular Formula	C29H39N3O5
Molecular Weight	509.65 g/mol
Exact Mass	509.29
IUPAC Name	3-butyl-2-N-(2,3-dimethylcyclohexyl)-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILES	CCCCN1C(=O)C2C(C(=O)Nc3ccc(OC)cc3)C3C=CC2(O3)C1C(=O)NC1CCCC(C)C1C
InChI	InChI=1S/C29H39N3O5/c1-5-6-16-32-25(27(34)31-21-9-7-8-17(2)18(21)3)29-15-14-22(37-29)23(24(29)28(32)35)26(33)30-19-10-12-20(36-4)13-11-19/h10-15,17-18,21-25H,5-9,16H2,1-4H3,(H,30,33)(H,31,34)
InChIKey	NLWDGOBCPWZEQH-UHFFFAOYSA-N
XLogP	3.53
TPSA	96.97 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	3.53
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-butyl-2-N-(2,3-dimethylcyclohexyl)-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of 3-butyl-2-N-(2,3-dimethylcyclohexyl)-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 4189099) is 3-butyl-2-N-(2,3-dimethylcyclohexyl)-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

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

The canonical SMILES for 3-butyl-2-N-(2,3-dimethylcyclohexyl)-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CCCCN1C(=O)C2C(C(=O)Nc3ccc(OC)cc3)C3C=CC2(O3)C1C(=O)NC1CCCC(C)C1C.

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

The InChIKey is NLWDGOBCPWZEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O5/c1-5-6-16-32-25(27(34)31-21-9-7-8-17(2)18(21)3)29-15-14-22(37-29)23(24(29)28(32)35)26(33)30-19-10-12-20(36-4)13-11-19/h10-15,17-18,21-25H,5-9,16H2,1-4H3,(H,30,33)(H,31,34).

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

3-butyl-2-N-(2,3-dimethylcyclohexyl)-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 509.65 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butyl-2-N-(2,3-dimethylcyclohexyl)-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 4189099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).