(5R,7S)-6-N-(3-chloro-4-methylphenyl)-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

C33H38ClN3O5 — CID 87048861

About (5R,7S)-6-N-(3-chloro-4-methylphenyl)-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

(5R,7S)-6-N-(3-chloro-4-methylphenyl)-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 87048861) has the molecular formula C33H38ClN3O5 and a molecular weight of 592.14 g/mol. Its IUPAC name is (5R,7S)-6-N-(3-chloro-4-methylphenyl)-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: (5R,7S)-6-N-(3-chloro-4-methylphenyl)-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: 87048861
• Molecular Formula: C33H38ClN3O5
• Molecular Weight: 592.14 g/mol
• Exact Mass: 591.25
• IUPAC Name: (5R,7S)-6-N-(3-chloro-4-methylphenyl)-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)Nc3ccc(C)c(Cl)c3)[C@@H]3C=CC2(O3)C1C(=O)NC1CCCC(C)C1C
• InChI: InChI=1S/C33H38ClN3O5/c1-18-8-7-10-24(20(18)3)36-31(39)29-33-15-14-26(42-33)27(30(38)35-22-13-12-19(2)23(34)16-22)28(33)32(40)37(29)17-21-9-5-6-11-25(21)41-4/h5-6,9,11-16,18,20,24,26-29H,7-8,10,17H2,1-4H3,(H,35,38)(H,36,39)/t18?,20?,24?,26-,27?,28-,29?,33?/m0/s1
• InChIKey: RQZFDMDJODYHSN-RNNDEVQFSA-N
• XLogP: 4.89
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.14
LogP ≤ 5	4.89
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 (5R,7S)-6-N-(3-chloro-4-methylphenyl)-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 (5R,7S)-6-N-(3-chloro-4-methylphenyl)-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 87048861) is (5R,7S)-6-N-(3-chloro-4-methylphenyl)-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 (5R,7S)-6-N-(3-chloro-4-methylphenyl)-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 (5R,7S)-6-N-(3-chloro-4-methylphenyl)-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)Nc3ccc(C)c(Cl)c3)[C@@H]3C=CC2(O3)C1C(=O)NC1CCCC(C)C1C.

What is the InChIKey of (5R,7S)-6-N-(3-chloro-4-methylphenyl)-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 RQZFDMDJODYHSN-RNNDEVQFSA-N. The full InChI is InChI=1S/C33H38ClN3O5/c1-18-8-7-10-24(20(18)3)36-31(39)29-33-15-14-26(42-33)27(30(38)35-22-13-12-19(2)23(34)16-22)28(33)32(40)37(29)17-21-9-5-6-11-25(21)41-4/h5-6,9,11-16,18,20,24,26-29H,7-8,10,17H2,1-4H3,(H,35,38)(H,36,39)/t18?,20?,24?,26-,27?,28-,29?,33?/m0/s1.

What are the key properties of (5R,7S)-6-N-(3-chloro-4-methylphenyl)-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?

(5R,7S)-6-N-(3-chloro-4-methylphenyl)-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 592.14 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,7S)-6-N-(3-chloro-4-methylphenyl)-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 87048861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).