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

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

(5R,7S)-3-cyclooctyl-2-N-(2-methylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 87049793) has the molecular formula C32H43N3O4 and a molecular weight of 533.71 g/mol. Its IUPAC name is (5R,7S)-3-cyclooctyl-2-N-(2-methylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name	(5R,7S)-3-cyclooctyl-2-N-(2-methylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID	87049793
Molecular Formula	C32H43N3O4
Molecular Weight	533.71 g/mol
Exact Mass	533.33
IUPAC Name	(5R,7S)-3-cyclooctyl-2-N-(2-methylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILES	Cc1cccc(NC(=O)C2[C@@H]3C=CC4(O3)C(C(=O)NC3CCCCC3C)N(C3CCCCCCC3)C(=O)[C@H]24)c1
InChI	InChI=1S/C32H43N3O4/c1-20-11-10-13-22(19-20)33-29(36)26-25-17-18-32(39-25)27(26)31(38)35(23-14-6-4-3-5-7-15-23)28(32)30(37)34-24-16-9-8-12-21(24)2/h10-11,13,17-19,21,23-28H,3-9,12,14-16H2,1-2H3,(H,33,36)(H,34,37)/t21?,24?,25-,26?,27-,28?,32?/m0/s1
InChIKey	ZNSAIKSDKZQXRV-DUFYTVQYSA-N
XLogP	4.89
TPSA	87.74 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	5
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.71
LogP ≤ 5	4.89
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 (5R,7S)-3-cyclooctyl-2-N-(2-methylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (5R,7S)-3-cyclooctyl-2-N-(2-methylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 87049793) is (5R,7S)-3-cyclooctyl-2-N-(2-methylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

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

The canonical SMILES for (5R,7S)-3-cyclooctyl-2-N-(2-methylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is Cc1cccc(NC(=O)C2[C@@H]3C=CC4(O3)C(C(=O)NC3CCCCC3C)N(C3CCCCCCC3)C(=O)[C@H]24)c1.

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

The InChIKey is ZNSAIKSDKZQXRV-DUFYTVQYSA-N. The full InChI is InChI=1S/C32H43N3O4/c1-20-11-10-13-22(19-20)33-29(36)26-25-17-18-32(39-25)27(26)31(38)35(23-14-6-4-3-5-7-15-23)28(32)30(37)34-24-16-9-8-12-21(24)2/h10-11,13,17-19,21,23-28H,3-9,12,14-16H2,1-2H3,(H,33,36)(H,34,37)/t21?,24?,25-,26?,27-,28?,32?/m0/s1.

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

(5R,7S)-3-cyclooctyl-2-N-(2-methylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 533.71 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,7S)-3-cyclooctyl-2-N-(2-methylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 87049793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).