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

C26H31Cl2N3O4 — CID 99751543

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

(1S,2S,5R,6S,7S)-3-butyl-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 99751543) has the molecular formula C26H31Cl2N3O4 and a molecular weight of 520.46 g/mol. Its IUPAC name is (1S,2S,5R,6S,7S)-3-butyl-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (1S,2S,5R,6S,7S)-3-butyl-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 99751543
• Molecular Formula: C26H31Cl2N3O4
• Molecular Weight: 520.46 g/mol
• Exact Mass: 519.17
• IUPAC Name: (1S,2S,5R,6S,7S)-3-butyl-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: CCCCN1C(=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/C26H31Cl2N3O4/c1-2-3-13-31-22(24(33)29-15-7-5-4-6-8-15)26-12-11-19(35-26)20(21(26)25(31)34)23(32)30-16-9-10-17(27)18(28)14-16/h9-12,14-15,19-22H,2-8,13H2,1H3,(H,29,33)(H,30,32)/t19-,20+,21-,22+,26-/m0/s1
• InChIKey: LWMRGDBMXQVRTA-DTUNTVCMSA-N
• XLogP: 4.33
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.46
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (1S,2S,5R,6S,7S)-3-butyl-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 99751543) is (1S,2S,5R,6S,7S)-3-butyl-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

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

The canonical SMILES for (1S,2S,5R,6S,7S)-3-butyl-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CCCCN1C(=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,2S,5R,6S,7S)-3-butyl-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is LWMRGDBMXQVRTA-DTUNTVCMSA-N. The full InChI is InChI=1S/C26H31Cl2N3O4/c1-2-3-13-31-22(24(33)29-15-7-5-4-6-8-15)26-12-11-19(35-26)20(21(26)25(31)34)23(32)30-16-9-10-17(27)18(28)14-16/h9-12,14-15,19-22H,2-8,13H2,1H3,(H,29,33)(H,30,32)/t19-,20+,21-,22+,26-/m0/s1.

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

(1S,2S,5R,6S,7S)-3-butyl-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 520.46 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5R,6S,7S)-3-butyl-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 99751543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).