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

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

(5S,7R)-2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 87049663) has the molecular formula C28H35N3O5 and a molecular weight of 493.60 g/mol. Its IUPAC name is (5S,7R)-2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name	(5S,7R)-2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID	87049663
Molecular Formula	C28H35N3O5
Molecular Weight	493.60 g/mol
Exact Mass	493.26
IUPAC Name	(5S,7R)-2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILES	Cc1ccc(NC(=O)C2[C@H]3C=CC4(O3)C(C(=O)NC3CCCCC3)N(CC3CCCO3)C(=O)[C@@H]24)cc1
InChI	InChI=1S/C28H35N3O5/c1-17-9-11-19(12-10-17)29-25(32)22-21-13-14-28(36-21)23(22)27(34)31(16-20-8-5-15-35-20)24(28)26(33)30-18-6-3-2-4-7-18/h9-14,18,20-24H,2-8,15-16H2,1H3,(H,29,32)(H,30,33)/t20?,21-,22?,23-,24?,28?/m1/s1
InChIKey	HWVATPMLJSQYEZ-BSLUSVEGSA-N
XLogP	2.71
TPSA	96.97 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.60
LogP ≤ 5	2.71
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 (5S,7R)-2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (5S,7R)-2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 87049663) is (5S,7R)-2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

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

The canonical SMILES for (5S,7R)-2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is Cc1ccc(NC(=O)C2[C@H]3C=CC4(O3)C(C(=O)NC3CCCCC3)N(CC3CCCO3)C(=O)[C@@H]24)cc1.

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

The InChIKey is HWVATPMLJSQYEZ-BSLUSVEGSA-N. The full InChI is InChI=1S/C28H35N3O5/c1-17-9-11-19(12-10-17)29-25(32)22-21-13-14-28(36-21)23(22)27(34)31(16-20-8-5-15-35-20)24(28)26(33)30-18-6-3-2-4-7-18/h9-14,18,20-24H,2-8,15-16H2,1H3,(H,29,32)(H,30,33)/t20?,21-,22?,23-,24?,28?/m1/s1.

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

(5S,7R)-2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 493.60 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,7R)-2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 87049663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).