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

C25H30N2O2 — CID 17242789

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

N-[4-(2-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-3-methylbutanamide (PubChem CID 17242789) has the molecular formula C25H30N2O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is N-[4-(2-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[4-(2-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-3-methylbutanamide
• PubChem CID: 17242789
• Molecular Formula: C25H30N2O2
• Molecular Weight: 390.53 g/mol
• Exact Mass: 390.23
• IUPAC Name: N-[4-(2-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-3-methylbutanamide
• SMILES: CCOc1ccccc1C1Nc2ccc(NC(=O)CC(C)C)cc2C2C=CCC21
• InChI: InChI=1S/C25H30N2O2/c1-4-29-23-11-6-5-8-20(23)25-19-10-7-9-18(19)21-15-17(12-13-22(21)27-25)26-24(28)14-16(2)3/h5-9,11-13,15-16,18-19,25,27H,4,10,14H2,1-3H3,(H,26,28)
• InChIKey: OZWOMOXQWSNGAR-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.53
LogP ≤ 5	5.90
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-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-3-methylbutanamide?

The IUPAC name of N-[4-(2-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-3-methylbutanamide (CID 17242789) is N-[4-(2-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-3-methylbutanamide.

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

The canonical SMILES for N-[4-(2-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-3-methylbutanamide is CCOc1ccccc1C1Nc2ccc(NC(=O)CC(C)C)cc2C2C=CCC21.

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

The InChIKey is OZWOMOXQWSNGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2/c1-4-29-23-11-6-5-8-20(23)25-19-10-7-9-18(19)21-15-17(12-13-22(21)27-25)26-24(28)14-16(2)3/h5-9,11-13,15-16,18-19,25,27H,4,10,14H2,1-3H3,(H,26,28).

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

N-[4-(2-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-3-methylbutanamide has a molecular weight of 390.53 g/mol, XLogP of 5.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-3-methylbutanamide is sourced from PubChem (CID 17242789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).