(5S,7R)-3-cyclooctyl-2-N-(2-methylcyclohexyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

About (5S,7R)-3-cyclooctyl-2-N-(2-methylcyclohexyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(5S,7R)-3-cyclooctyl-2-N-(2-methylcyclohexyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 87049763) has the molecular formula C34H47N3O4 and a molecular weight of 561.77 g/mol. Its IUPAC name is (5S,7R)-3-cyclooctyl-2-N-(2-methylcyclohexyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name	(5S,7R)-3-cyclooctyl-2-N-(2-methylcyclohexyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID	87049763
Molecular Formula	C34H47N3O4
Molecular Weight	561.77 g/mol
Exact Mass	561.36
IUPAC Name	(5S,7R)-3-cyclooctyl-2-N-(2-methylcyclohexyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILES	CC(C)c1ccc(NC(=O)C2[C@H]3C=CC4(O3)C(C(=O)NC3CCCCC3C)N(C3CCCCCCC3)C(=O)[C@@H]24)cc1
InChI	InChI=1S/C34H47N3O4/c1-21(2)23-15-17-24(18-16-23)35-31(38)28-27-19-20-34(41-27)29(28)33(40)37(25-12-7-5-4-6-8-13-25)30(34)32(39)36-26-14-10-9-11-22(26)3/h15-22,25-30H,4-14H2,1-3H3,(H,35,38)(H,36,39)/t22?,26?,27-,28?,29-,30?,34?/m1/s1
InChIKey	JLHUSRXQTHPVSB-ISDZCLQTSA-N
XLogP	5.71
TPSA	87.74 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	6
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.77
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-cyclooctyl-2-N-(2-methylcyclohexyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (5S,7R)-3-cyclooctyl-2-N-(2-methylcyclohexyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 87049763) is (5S,7R)-3-cyclooctyl-2-N-(2-methylcyclohexyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

What is the SMILES notation for (5S,7R)-3-cyclooctyl-2-N-(2-methylcyclohexyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (5S,7R)-3-cyclooctyl-2-N-(2-methylcyclohexyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CC(C)c1ccc(NC(=O)C2[C@H]3C=CC4(O3)C(C(=O)NC3CCCCC3C)N(C3CCCCCCC3)C(=O)[C@@H]24)cc1.

What is the InChIKey of (5S,7R)-3-cyclooctyl-2-N-(2-methylcyclohexyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is JLHUSRXQTHPVSB-ISDZCLQTSA-N. The full InChI is InChI=1S/C34H47N3O4/c1-21(2)23-15-17-24(18-16-23)35-31(38)28-27-19-20-34(41-27)29(28)33(40)37(25-12-7-5-4-6-8-13-25)30(34)32(39)36-26-14-10-9-11-22(26)3/h15-22,25-30H,4-14H2,1-3H3,(H,35,38)(H,36,39)/t22?,26?,27-,28?,29-,30?,34?/m1/s1.

What are the key properties of (5S,7R)-3-cyclooctyl-2-N-(2-methylcyclohexyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

(5S,7R)-3-cyclooctyl-2-N-(2-methylcyclohexyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 561.77 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,7R)-3-cyclooctyl-2-N-(2-methylcyclohexyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 87049763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).