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

C30H41ClN4O4 — CID 87048755

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

(5R,7S)-6-N-(3-chlorophenyl)-3-[2-(diethylamino)ethyl]-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 87048755) has the molecular formula C30H41ClN4O4 and a molecular weight of 557.14 g/mol. Its IUPAC name is (5R,7S)-6-N-(3-chlorophenyl)-3-[2-(diethylamino)ethyl]-2-N-(2,3-dimethylcyclohexyl)-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-chlorophenyl)-3-[2-(diethylamino)ethyl]-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 87048755
• Molecular Formula: C30H41ClN4O4
• Molecular Weight: 557.14 g/mol
• Exact Mass: 556.28
• IUPAC Name: (5R,7S)-6-N-(3-chlorophenyl)-3-[2-(diethylamino)ethyl]-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: CCN(CC)CCN1C(=O)[C@@H]2C(C(=O)Nc3cccc(Cl)c3)[C@@H]3C=CC2(O3)C1C(=O)NC1CCCC(C)C1C
• InChI: InChI=1S/C30H41ClN4O4/c1-5-34(6-2)15-16-35-26(28(37)33-22-12-7-9-18(3)19(22)4)30-14-13-23(39-30)24(25(30)29(35)38)27(36)32-21-11-8-10-20(31)17-21/h8,10-11,13-14,17-19,22-26H,5-7,9,12,15-16H2,1-4H3,(H,32,36)(H,33,37)/t18?,19?,22?,23-,24?,25-,26?,30?/m0/s1
• InChIKey: SAIRYYOOICYACH-XYJOMCBRSA-N
• XLogP: 3.71
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.14
LogP ≤ 5	3.71
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-chlorophenyl)-3-[2-(diethylamino)ethyl]-2-N-(2,3-dimethylcyclohexyl)-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-chlorophenyl)-3-[2-(diethylamino)ethyl]-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 87048755) is (5R,7S)-6-N-(3-chlorophenyl)-3-[2-(diethylamino)ethyl]-2-N-(2,3-dimethylcyclohexyl)-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-chlorophenyl)-3-[2-(diethylamino)ethyl]-2-N-(2,3-dimethylcyclohexyl)-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-chlorophenyl)-3-[2-(diethylamino)ethyl]-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CCN(CC)CCN1C(=O)[C@@H]2C(C(=O)Nc3cccc(Cl)c3)[C@@H]3C=CC2(O3)C1C(=O)NC1CCCC(C)C1C.

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

The InChIKey is SAIRYYOOICYACH-XYJOMCBRSA-N. The full InChI is InChI=1S/C30H41ClN4O4/c1-5-34(6-2)15-16-35-26(28(37)33-22-12-7-9-18(3)19(22)4)30-14-13-23(39-30)24(25(30)29(35)38)27(36)32-21-11-8-10-20(31)17-21/h8,10-11,13-14,17-19,22-26H,5-7,9,12,15-16H2,1-4H3,(H,32,36)(H,33,37)/t18?,19?,22?,23-,24?,25-,26?,30?/m0/s1.

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

(5R,7S)-6-N-(3-chlorophenyl)-3-[2-(diethylamino)ethyl]-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 557.14 g/mol, XLogP of 3.71, 9 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-chlorophenyl)-3-[2-(diethylamino)ethyl]-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 87048755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).