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

C25H30N2O4 — CID 17237002

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

N-[4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]butanamide (PubChem CID 17237002) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is N-[4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]butanamide.

Molecular Properties

• Compound Name: N-[4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]butanamide
• PubChem CID: 17237002
• Molecular Formula: C25H30N2O4
• Molecular Weight: 422.53 g/mol
• Exact Mass: 422.22
• IUPAC Name: N-[4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]butanamide
• SMILES: CCCC(=O)Nc1ccc2c(c1)C1C=CCC1C(c1cc(OC)c(OC)c(OC)c1)N2
• InChI: InChI=1S/C25H30N2O4/c1-5-7-23(28)26-16-10-11-20-19(14-16)17-8-6-9-18(17)24(27-20)15-12-21(29-2)25(31-4)22(13-15)30-3/h6,8,10-14,17-18,24,27H,5,7,9H2,1-4H3,(H,26,28)
• InChIKey: YRKUFZZWXPURSB-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 68.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.53
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]butanamide?

The IUPAC name of N-[4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]butanamide (CID 17237002) is N-[4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]butanamide.

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

The canonical SMILES for N-[4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]butanamide is CCCC(=O)Nc1ccc2c(c1)C1C=CCC1C(c1cc(OC)c(OC)c(OC)c1)N2.

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

The InChIKey is YRKUFZZWXPURSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-5-7-23(28)26-16-10-11-20-19(14-16)17-8-6-9-18(17)24(27-20)15-12-21(29-2)25(31-4)22(13-15)30-3/h6,8,10-14,17-18,24,27H,5,7,9H2,1-4H3,(H,26,28).

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

N-[4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]butanamide has a molecular weight of 422.53 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]butanamide is sourced from PubChem (CID 17237002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).