(5S,7R)-6-N-(3-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[(2-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C32H36ClN3O5 — CID 87048762

About (5S,7R)-6-N-(3-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[(2-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(5S,7R)-6-N-(3-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[(2-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 87048762) has the molecular formula C32H36ClN3O5 and a molecular weight of 578.11 g/mol. Its IUPAC name is (5S,7R)-6-N-(3-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[(2-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,7R)-6-N-(3-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[(2-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 87048762
• Molecular Formula: C32H36ClN3O5
• Molecular Weight: 578.11 g/mol
• Exact Mass: 577.23
• IUPAC Name: (5S,7R)-6-N-(3-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[(2-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: COc1ccccc1CN1C(=O)[C@H]2C(C(=O)Nc3cccc(Cl)c3)[C@H]3C=CC2(O3)C1C(=O)NC1CCCC(C)C1C
• InChI: InChI=1S/C32H36ClN3O5/c1-18-8-6-12-23(19(18)2)35-30(38)28-32-15-14-25(41-32)26(29(37)34-22-11-7-10-21(33)16-22)27(32)31(39)36(28)17-20-9-4-5-13-24(20)40-3/h4-5,7,9-11,13-16,18-19,23,25-28H,6,8,12,17H2,1-3H3,(H,34,37)(H,35,38)/t18?,19?,23?,25-,26?,27-,28?,32?/m1/s1
• InChIKey: MVIFMBUKKHWVTI-FHCDZWSXSA-N
• XLogP: 4.58
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.11
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-6-N-(3-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[(2-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (5S,7R)-6-N-(3-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[(2-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 87048762) is (5S,7R)-6-N-(3-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[(2-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

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

The canonical SMILES for (5S,7R)-6-N-(3-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[(2-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is COc1ccccc1CN1C(=O)[C@H]2C(C(=O)Nc3cccc(Cl)c3)[C@H]3C=CC2(O3)C1C(=O)NC1CCCC(C)C1C.

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

The InChIKey is MVIFMBUKKHWVTI-FHCDZWSXSA-N. The full InChI is InChI=1S/C32H36ClN3O5/c1-18-8-6-12-23(19(18)2)35-30(38)28-32-15-14-25(41-32)26(29(37)34-22-11-7-10-21(33)16-22)27(32)31(39)36(28)17-20-9-4-5-13-24(20)40-3/h4-5,7,9-11,13-16,18-19,23,25-28H,6,8,12,17H2,1-3H3,(H,34,37)(H,35,38)/t18?,19?,23?,25-,26?,27-,28?,32?/m1/s1.

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

(5S,7R)-6-N-(3-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[(2-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 578.11 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,7R)-6-N-(3-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[(2-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 87048762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).