4-tert-butyl-N-[4-(2,6-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide

C29H28Cl2N2O — CID 17243125

About 4-tert-butyl-N-[4-(2,6-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide

4-tert-butyl-N-[4-(2,6-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide (PubChem CID 17243125) has the molecular formula C29H28Cl2N2O and a molecular weight of 491.46 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-(2,6-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[4-(2,6-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide
• PubChem CID: 17243125
• Molecular Formula: C29H28Cl2N2O
• Molecular Weight: 491.46 g/mol
• Exact Mass: 490.16
• IUPAC Name: 4-tert-butyl-N-[4-(2,6-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide
• SMILES: CC(C)(C)c1ccc(C(=O)Nc2ccc3c(c2)C2C=CCC2C(c2c(Cl)cccc2Cl)N3)cc1
• InChI: InChI=1S/C29H28Cl2N2O/c1-29(2,3)18-12-10-17(11-13-18)28(34)32-19-14-15-25-22(16-19)20-6-4-7-21(20)27(33-25)26-23(30)8-5-9-24(26)31/h4-6,8-16,20-21,27,33H,7H2,1-3H3,(H,32,34)
• InChIKey: MFHRUHYJPDOYAL-UHFFFAOYSA-N
• XLogP: 8.37
• TPSA: 41.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.46
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-(2,6-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide?

The IUPAC name of 4-tert-butyl-N-[4-(2,6-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide (CID 17243125) is 4-tert-butyl-N-[4-(2,6-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide.

What is the SMILES notation for 4-tert-butyl-N-[4-(2,6-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide?

The canonical SMILES for 4-tert-butyl-N-[4-(2,6-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide is CC(C)(C)c1ccc(C(=O)Nc2ccc3c(c2)C2C=CCC2C(c2c(Cl)cccc2Cl)N3)cc1.

What is the InChIKey of 4-tert-butyl-N-[4-(2,6-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide?

The InChIKey is MFHRUHYJPDOYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2N2O/c1-29(2,3)18-12-10-17(11-13-18)28(34)32-19-14-15-25-22(16-19)20-6-4-7-21(20)27(33-25)26-23(30)8-5-9-24(26)31/h4-6,8-16,20-21,27,33H,7H2,1-3H3,(H,32,34).

What are the key properties of 4-tert-butyl-N-[4-(2,6-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide?

4-tert-butyl-N-[4-(2,6-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide has a molecular weight of 491.46 g/mol, XLogP of 8.37, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[4-(2,6-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide is sourced from PubChem (CID 17243125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).