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

C30H40Cl2N4O4 — CID 99749994

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

(1S,2R,5R,6S,7S)-6-N-(3,5-dichlorophenyl)-3-[2-(diethylamino)ethyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 99749994) has the molecular formula C30H40Cl2N4O4 and a molecular weight of 591.58 g/mol. Its IUPAC name is (1S,2R,5R,6S,7S)-6-N-(3,5-dichlorophenyl)-3-[2-(diethylamino)ethyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (1S,2R,5R,6S,7S)-6-N-(3,5-dichlorophenyl)-3-[2-(diethylamino)ethyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 99749994
• Molecular Formula: C30H40Cl2N4O4
• Molecular Weight: 591.58 g/mol
• Exact Mass: 590.24
• IUPAC Name: (1S,2R,5R,6S,7S)-6-N-(3,5-dichlorophenyl)-3-[2-(diethylamino)ethyl]-2-N-[(1R,2S,3R)-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]2[C@H](C(=O)Nc3cc(Cl)cc(Cl)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C
• InChI: InChI=1S/C30H40Cl2N4O4/c1-5-35(6-2)12-13-36-26(28(38)34-22-9-7-8-17(3)18(22)4)30-11-10-23(40-30)24(25(30)29(36)39)27(37)33-21-15-19(31)14-20(32)16-21/h10-11,14-18,22-26H,5-9,12-13H2,1-4H3,(H,33,37)(H,34,38)/t17-,18+,22-,23+,24-,25+,26+,30+/m1/s1
• InChIKey: HJBBOEJYHKWFKY-LZTVHAHISA-N
• XLogP: 4.37
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.58
LogP ≤ 5	4.37
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,6S,7S)-6-N-(3,5-dichlorophenyl)-3-[2-(diethylamino)ethyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (1S,2R,5R,6S,7S)-6-N-(3,5-dichlorophenyl)-3-[2-(diethylamino)ethyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 99749994) is (1S,2R,5R,6S,7S)-6-N-(3,5-dichlorophenyl)-3-[2-(diethylamino)ethyl]-2-N-[(1R,2S,3R)-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 (1S,2R,5R,6S,7S)-6-N-(3,5-dichlorophenyl)-3-[2-(diethylamino)ethyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (1S,2R,5R,6S,7S)-6-N-(3,5-dichlorophenyl)-3-[2-(diethylamino)ethyl]-2-N-[(1R,2S,3R)-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]2[C@H](C(=O)Nc3cc(Cl)cc(Cl)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C.

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

The InChIKey is HJBBOEJYHKWFKY-LZTVHAHISA-N. The full InChI is InChI=1S/C30H40Cl2N4O4/c1-5-35(6-2)12-13-36-26(28(38)34-22-9-7-8-17(3)18(22)4)30-11-10-23(40-30)24(25(30)29(36)39)27(37)33-21-15-19(31)14-20(32)16-21/h10-11,14-18,22-26H,5-9,12-13H2,1-4H3,(H,33,37)(H,34,38)/t17-,18+,22-,23+,24-,25+,26+,30+/m1/s1.

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

(1S,2R,5R,6S,7S)-6-N-(3,5-dichlorophenyl)-3-[2-(diethylamino)ethyl]-2-N-[(1R,2S,3R)-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 591.58 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,6S,7S)-6-N-(3,5-dichlorophenyl)-3-[2-(diethylamino)ethyl]-2-N-[(1R,2S,3R)-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 99749994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).