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

C28H36Cl2N4O4 — CID 98179966

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

(1S,2R,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-3-[2-(diethylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 98179966) has the molecular formula C28H36Cl2N4O4 and a molecular weight of 563.53 g/mol. Its IUPAC name is (1S,2R,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-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: (1S,2R,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-3-[2-(diethylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 98179966
• Molecular Formula: C28H36Cl2N4O4
• Molecular Weight: 563.53 g/mol
• Exact Mass: 562.21
• IUPAC Name: (1S,2R,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-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)Nc3ccc(Cl)c(Cl)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1
• InChI: InChI=1S/C28H36Cl2N4O4/c1-3-33(4-2)14-15-34-24(26(36)31-17-8-6-5-7-9-17)28-13-12-21(38-28)22(23(28)27(34)37)25(35)32-18-10-11-19(29)20(30)16-18/h10-13,16-17,21-24H,3-9,14-15H2,1-2H3,(H,31,36)(H,32,35)/t21-,22-,23-,24-,28-/m0/s1
• InChIKey: LPAQYRVMHQPHSA-OPHJYBJGSA-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 (1S,2R,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-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 (1S,2R,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-3-[2-(diethylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 98179966) is (1S,2R,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-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 (1S,2R,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-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 (1S,2R,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-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)Nc3ccc(Cl)c(Cl)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1.

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

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

(1S,2R,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-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 (1S,2R,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-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 98179966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).