4-tert-butyl-N-[4-(2-methoxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide

C34H34N2O2 — CID 17242472

About 4-tert-butyl-N-[4-(2-methoxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide

4-tert-butyl-N-[4-(2-methoxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide (PubChem CID 17242472) has the molecular formula C34H34N2O2 and a molecular weight of 502.66 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-(2-methoxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[4-(2-methoxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide
• PubChem CID: 17242472
• Molecular Formula: C34H34N2O2
• Molecular Weight: 502.66 g/mol
• Exact Mass: 502.26
• IUPAC Name: 4-tert-butyl-N-[4-(2-methoxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide
• SMILES: COc1ccc2ccccc2c1C1Nc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2C2C=CCC21
• InChI: InChI=1S/C34H34N2O2/c1-34(2,3)23-15-12-22(13-16-23)33(37)35-24-17-18-29-28(20-24)26-10-7-11-27(26)32(36-29)31-25-9-6-5-8-21(25)14-19-30(31)38-4/h5-10,12-20,26-27,32,36H,11H2,1-4H3,(H,35,37)
• InChIKey: IFTBRIPGTMCIQA-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.66
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-methoxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide?

The IUPAC name of 4-tert-butyl-N-[4-(2-methoxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide (CID 17242472) is 4-tert-butyl-N-[4-(2-methoxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide.

What is the SMILES notation for 4-tert-butyl-N-[4-(2-methoxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide?

The canonical SMILES for 4-tert-butyl-N-[4-(2-methoxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide is COc1ccc2ccccc2c1C1Nc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2C2C=CCC21.

What is the InChIKey of 4-tert-butyl-N-[4-(2-methoxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide?

The InChIKey is IFTBRIPGTMCIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N2O2/c1-34(2,3)23-15-12-22(13-16-23)33(37)35-24-17-18-29-28(20-24)26-10-7-11-27(26)32(36-29)31-25-9-6-5-8-21(25)14-19-30(31)38-4/h5-10,12-20,26-27,32,36H,11H2,1-4H3,(H,35,37).

What are the key properties of 4-tert-butyl-N-[4-(2-methoxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide?

4-tert-butyl-N-[4-(2-methoxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide has a molecular weight of 502.66 g/mol, XLogP of 8.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[4-(2-methoxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide is sourced from PubChem (CID 17242472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).