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

C26H24N2O2 — CID 17242968

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

N-[4-(2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide (PubChem CID 17242968) has the molecular formula C26H24N2O2 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-[4-(2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide.

Molecular Properties

• Compound Name: N-[4-(2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide
• PubChem CID: 17242968
• Molecular Formula: C26H24N2O2
• Molecular Weight: 396.49 g/mol
• Exact Mass: 396.18
• IUPAC Name: N-[4-(2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide
• SMILES: COc1ccccc1C1Nc2ccc(NC(=O)c3ccccc3)cc2C2C=CCC21
• InChI: InChI=1S/C26H24N2O2/c1-30-24-13-6-5-10-21(24)25-20-12-7-11-19(20)22-16-18(14-15-23(22)28-25)27-26(29)17-8-3-2-4-9-17/h2-11,13-16,19-20,25,28H,12H2,1H3,(H,27,29)
• InChIKey: NUGOFPKVRBNHPI-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.49
LogP ≤ 5	5.77
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 N-[4-(2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide?

The IUPAC name of N-[4-(2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide (CID 17242968) is N-[4-(2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide.

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

The canonical SMILES for N-[4-(2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide is COc1ccccc1C1Nc2ccc(NC(=O)c3ccccc3)cc2C2C=CCC21.

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

The InChIKey is NUGOFPKVRBNHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O2/c1-30-24-13-6-5-10-21(24)25-20-12-7-11-19(20)22-16-18(14-15-23(22)28-25)27-26(29)17-8-3-2-4-9-17/h2-11,13-16,19-20,25,28H,12H2,1H3,(H,27,29).

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

N-[4-(2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide has a molecular weight of 396.49 g/mol, XLogP of 5.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide is sourced from PubChem (CID 17242968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).