(1R,2S,6R,7R)-4-(3-chloro-2-methylphenyl)-1,7-diethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione

C32H28ClNO3 — CID 98118939

About (1R,2S,6R,7R)-4-(3-chloro-2-methylphenyl)-1,7-diethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione

(1R,2S,6R,7R)-4-(3-chloro-2-methylphenyl)-1,7-diethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (PubChem CID 98118939) has the molecular formula C32H28ClNO3 and a molecular weight of 510.03 g/mol. Its IUPAC name is (1R,2S,6R,7R)-4-(3-chloro-2-methylphenyl)-1,7-diethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.

Molecular Properties

• Compound Name: (1R,2S,6R,7R)-4-(3-chloro-2-methylphenyl)-1,7-diethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
• PubChem CID: 98118939
• Molecular Formula: C32H28ClNO3
• Molecular Weight: 510.03 g/mol
• Exact Mass: 509.18
• IUPAC Name: (1R,2S,6R,7R)-4-(3-chloro-2-methylphenyl)-1,7-diethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
• SMILES: CC[C@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3cccc(Cl)c3C)C(=O)[C@H]12
• InChI: InChI=1S/C32H28ClNO3/c1-4-31-24(20-13-8-6-9-14-20)25(21-15-10-7-11-16-21)32(5-2,30(31)37)27-26(31)28(35)34(29(27)36)23-18-12-17-22(33)19(23)3/h6-18,26-27H,4-5H2,1-3H3/t26-,27+,31-,32-/m0/s1
• InChIKey: JBLHLMLWHQWYLI-PDPQZYGGSA-N
• XLogP: 6.75
• TPSA: 54.45 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.03
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7R)-4-(3-chloro-2-methylphenyl)-1,7-diethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?

The IUPAC name of (1R,2S,6R,7R)-4-(3-chloro-2-methylphenyl)-1,7-diethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (CID 98118939) is (1R,2S,6R,7R)-4-(3-chloro-2-methylphenyl)-1,7-diethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.

What is the SMILES notation for (1R,2S,6R,7R)-4-(3-chloro-2-methylphenyl)-1,7-diethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?

The canonical SMILES for (1R,2S,6R,7R)-4-(3-chloro-2-methylphenyl)-1,7-diethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is CC[C@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3cccc(Cl)c3C)C(=O)[C@H]12.

What is the InChIKey of (1R,2S,6R,7R)-4-(3-chloro-2-methylphenyl)-1,7-diethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?

The InChIKey is JBLHLMLWHQWYLI-PDPQZYGGSA-N. The full InChI is InChI=1S/C32H28ClNO3/c1-4-31-24(20-13-8-6-9-14-20)25(21-15-10-7-11-16-21)32(5-2,30(31)37)27-26(31)28(35)34(29(27)36)23-18-12-17-22(33)19(23)3/h6-18,26-27H,4-5H2,1-3H3/t26-,27+,31-,32-/m0/s1.

What are the key properties of (1R,2S,6R,7R)-4-(3-chloro-2-methylphenyl)-1,7-diethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?

(1R,2S,6R,7R)-4-(3-chloro-2-methylphenyl)-1,7-diethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione has a molecular weight of 510.03 g/mol, XLogP of 6.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,6R,7R)-4-(3-chloro-2-methylphenyl)-1,7-diethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is sourced from PubChem (CID 98118939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).