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

C29H38Cl2N4O4 — CID 129435627

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

(1S,2R,5S,6R,7R)-6-N-(3,5-dichlorophenyl)-3-[3-(dimethylamino)propyl]-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 129435627) has the molecular formula C29H38Cl2N4O4 and a molecular weight of 577.55 g/mol. Its IUPAC name is (1S,2R,5S,6R,7R)-6-N-(3,5-dichlorophenyl)-3-[3-(dimethylamino)propyl]-2-N-[(1S,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,5S,6R,7R)-6-N-(3,5-dichlorophenyl)-3-[3-(dimethylamino)propyl]-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 129435627
• Molecular Formula: C29H38Cl2N4O4
• Molecular Weight: 577.55 g/mol
• Exact Mass: 576.23
• IUPAC Name: (1S,2R,5S,6R,7R)-6-N-(3,5-dichlorophenyl)-3-[3-(dimethylamino)propyl]-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: C[C@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@@H]1N(CCCN(C)C)C(=O)[C@H]2[C@@H](C(=O)Nc3cc(Cl)cc(Cl)c3)[C@H]3C=C[C@@]12O3
• InChI: InChI=1S/C29H38Cl2N4O4/c1-16-7-5-8-21(17(16)2)33-27(37)25-29-10-9-22(39-29)23(24(29)28(38)35(25)12-6-11-34(3)4)26(36)32-20-14-18(30)13-19(31)15-20/h9-10,13-17,21-25H,5-8,11-12H2,1-4H3,(H,32,36)(H,33,37)/t16-,17+,21+,22-,23+,24-,25+,29+/m1/s1
• InChIKey: HMQYBKBXJBRUPS-WUTRKKRASA-N
• XLogP: 3.98
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.55
LogP ≤ 5	3.98
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,5S,6R,7R)-6-N-(3,5-dichlorophenyl)-3-[3-(dimethylamino)propyl]-2-N-[(1S,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,5S,6R,7R)-6-N-(3,5-dichlorophenyl)-3-[3-(dimethylamino)propyl]-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 129435627) is (1S,2R,5S,6R,7R)-6-N-(3,5-dichlorophenyl)-3-[3-(dimethylamino)propyl]-2-N-[(1S,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,5S,6R,7R)-6-N-(3,5-dichlorophenyl)-3-[3-(dimethylamino)propyl]-2-N-[(1S,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,5S,6R,7R)-6-N-(3,5-dichlorophenyl)-3-[3-(dimethylamino)propyl]-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is C[C@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@@H]1N(CCCN(C)C)C(=O)[C@H]2[C@@H](C(=O)Nc3cc(Cl)cc(Cl)c3)[C@H]3C=C[C@@]12O3.

What is the InChIKey of (1S,2R,5S,6R,7R)-6-N-(3,5-dichlorophenyl)-3-[3-(dimethylamino)propyl]-2-N-[(1S,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 HMQYBKBXJBRUPS-WUTRKKRASA-N. The full InChI is InChI=1S/C29H38Cl2N4O4/c1-16-7-5-8-21(17(16)2)33-27(37)25-29-10-9-22(39-29)23(24(29)28(38)35(25)12-6-11-34(3)4)26(36)32-20-14-18(30)13-19(31)15-20/h9-10,13-17,21-25H,5-8,11-12H2,1-4H3,(H,32,36)(H,33,37)/t16-,17+,21+,22-,23+,24-,25+,29+/m1/s1.

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

(1S,2R,5S,6R,7R)-6-N-(3,5-dichlorophenyl)-3-[3-(dimethylamino)propyl]-2-N-[(1S,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 577.55 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5S,6R,7R)-6-N-(3,5-dichlorophenyl)-3-[3-(dimethylamino)propyl]-2-N-[(1S,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 129435627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).