(1R,5S,6R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[2-(diethylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C28H36Cl2N4O4 — CID 171713694

About (1R,5S,6R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[2-(diethylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(1R,5S,6R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[2-(diethylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 171713694) has the molecular formula C28H36Cl2N4O4 and a molecular weight of 563.53 g/mol. Its IUPAC name is (1R,5S,6R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[2-(diethylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (1R,5S,6R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[2-(diethylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 171713694
• Molecular Formula: C28H36Cl2N4O4
• Molecular Weight: 563.53 g/mol
• Exact Mass: 562.21
• IUPAC Name: (1R,5S,6R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[2-(diethylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: CCN(CC)CCN1C(=O)[C@H]2[C@@H](C(=O)Nc3cc(Cl)cc(Cl)c3)[C@@H]3C=C[C@]2(O3)C1C(=O)NC1CCCCC1
• InChI: InChI=1S/C28H36Cl2N4O4/c1-3-33(4-2)12-13-34-24(26(36)31-19-8-6-5-7-9-19)28-11-10-21(38-28)22(23(28)27(34)37)25(35)32-20-15-17(29)14-18(30)16-20/h10-11,14-16,19,21-24H,3-9,12-13H2,1-2H3,(H,31,36)(H,32,35)/t21-,22-,23+,24?,28+/m0/s1
• InChIKey: JZSQCOQIDGLTLK-RMMBVEHESA-N
• XLogP: 3.87
• 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	563.53
LogP ≤ 5	3.87
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 (1R,5S,6R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[2-(diethylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (1R,5S,6R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[2-(diethylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 171713694) is (1R,5S,6R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[2-(diethylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

What is the SMILES notation for (1R,5S,6R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[2-(diethylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (1R,5S,6R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[2-(diethylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CCN(CC)CCN1C(=O)[C@H]2[C@@H](C(=O)Nc3cc(Cl)cc(Cl)c3)[C@@H]3C=C[C@]2(O3)C1C(=O)NC1CCCCC1.

What is the InChIKey of (1R,5S,6R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[2-(diethylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is JZSQCOQIDGLTLK-RMMBVEHESA-N. The full InChI is InChI=1S/C28H36Cl2N4O4/c1-3-33(4-2)12-13-34-24(26(36)31-19-8-6-5-7-9-19)28-11-10-21(38-28)22(23(28)27(34)37)25(35)32-20-15-17(29)14-18(30)16-20/h10-11,14-16,19,21-24H,3-9,12-13H2,1-2H3,(H,31,36)(H,32,35)/t21-,22-,23+,24?,28+/m0/s1.

What are the key properties of (1R,5S,6R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[2-(diethylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

(1R,5S,6R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[2-(diethylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 563.53 g/mol, XLogP of 3.87, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S,6R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[2-(diethylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 171713694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).