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

C30H42N4O4 — CID 87049543

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

(5R,7S)-2-N-cyclohexyl-3-[2-(diethylamino)ethyl]-6-N-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 87049543) has the molecular formula C30H42N4O4 and a molecular weight of 522.69 g/mol. Its IUPAC name is (5R,7S)-2-N-cyclohexyl-3-[2-(diethylamino)ethyl]-6-N-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,7S)-2-N-cyclohexyl-3-[2-(diethylamino)ethyl]-6-N-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 87049543
• Molecular Formula: C30H42N4O4
• Molecular Weight: 522.69 g/mol
• Exact Mass: 522.32
• IUPAC Name: (5R,7S)-2-N-cyclohexyl-3-[2-(diethylamino)ethyl]-6-N-(3,5-dimethylphenyl)-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)Nc3cc(C)cc(C)c3)[C@@H]3C=CC2(O3)C1C(=O)NC1CCCCC1
• InChI: InChI=1S/C30H42N4O4/c1-5-33(6-2)14-15-34-26(28(36)31-21-10-8-7-9-11-21)30-13-12-23(38-30)24(25(30)29(34)37)27(35)32-22-17-19(3)16-20(4)18-22/h12-13,16-18,21,23-26H,5-11,14-15H2,1-4H3,(H,31,36)(H,32,35)/t23-,24?,25-,26?,30?/m0/s1
• InChIKey: NYKHOKYMCTYWAW-URBNXYELSA-N
• XLogP: 3.18
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.69
LogP ≤ 5	3.18
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)-2-N-cyclohexyl-3-[2-(diethylamino)ethyl]-6-N-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (5R,7S)-2-N-cyclohexyl-3-[2-(diethylamino)ethyl]-6-N-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 87049543) is (5R,7S)-2-N-cyclohexyl-3-[2-(diethylamino)ethyl]-6-N-(3,5-dimethylphenyl)-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)-2-N-cyclohexyl-3-[2-(diethylamino)ethyl]-6-N-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (5R,7S)-2-N-cyclohexyl-3-[2-(diethylamino)ethyl]-6-N-(3,5-dimethylphenyl)-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)Nc3cc(C)cc(C)c3)[C@@H]3C=CC2(O3)C1C(=O)NC1CCCCC1.

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

The InChIKey is NYKHOKYMCTYWAW-URBNXYELSA-N. The full InChI is InChI=1S/C30H42N4O4/c1-5-33(6-2)14-15-34-26(28(36)31-21-10-8-7-9-11-21)30-13-12-23(38-30)24(25(30)29(34)37)27(35)32-22-17-19(3)16-20(4)18-22/h12-13,16-18,21,23-26H,5-11,14-15H2,1-4H3,(H,31,36)(H,32,35)/t23-,24?,25-,26?,30?/m0/s1.

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

(5R,7S)-2-N-cyclohexyl-3-[2-(diethylamino)ethyl]-6-N-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 522.69 g/mol, XLogP of 3.18, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,7S)-2-N-cyclohexyl-3-[2-(diethylamino)ethyl]-6-N-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 87049543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).