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

C29H30N2O2 — CID 17241213

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

2-methyl-N-[4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]propanamide (PubChem CID 17241213) has the molecular formula C29H30N2O2 and a molecular weight of 438.57 g/mol. Its IUPAC name is 2-methyl-N-[4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]propanamide.

Molecular Properties

• Compound Name: 2-methyl-N-[4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]propanamide
• PubChem CID: 17241213
• Molecular Formula: C29H30N2O2
• Molecular Weight: 438.57 g/mol
• Exact Mass: 438.23
• IUPAC Name: 2-methyl-N-[4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]propanamide
• SMILES: CC(C)C(=O)Nc1ccc2c(c1)C1C=CCC1C(c1ccccc1OCc1ccccc1)N2
• InChI: InChI=1S/C29H30N2O2/c1-19(2)29(32)30-21-15-16-26-25(17-21)22-12-8-13-23(22)28(31-26)24-11-6-7-14-27(24)33-18-20-9-4-3-5-10-20/h3-12,14-17,19,22-23,28,31H,13,18H2,1-2H3,(H,30,32)
• InChIKey: NEFSKPBOIHFXQB-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.57
LogP ≤ 5	6.69
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 2-methyl-N-[4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]propanamide?

The IUPAC name of 2-methyl-N-[4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]propanamide (CID 17241213) is 2-methyl-N-[4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]propanamide.

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

The canonical SMILES for 2-methyl-N-[4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]propanamide is CC(C)C(=O)Nc1ccc2c(c1)C1C=CCC1C(c1ccccc1OCc1ccccc1)N2.

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

The InChIKey is NEFSKPBOIHFXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O2/c1-19(2)29(32)30-21-15-16-26-25(17-21)22-12-8-13-23(22)28(31-26)24-11-6-7-14-27(24)33-18-20-9-4-3-5-10-20/h3-12,14-17,19,22-23,28,31H,13,18H2,1-2H3,(H,30,32).

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

2-methyl-N-[4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]propanamide has a molecular weight of 438.57 g/mol, XLogP of 6.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]propanamide is sourced from PubChem (CID 17241213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).