(5S)-5-(1,3-benzodioxol-5-yl)-2-butyl-7-(4-methoxyphenyl)-5H-cyclopenta[b]pyridine-6-carboxylic acid

C27H25NO5 — CID 101344670

About (5S)-5-(1,3-benzodioxol-5-yl)-2-butyl-7-(4-methoxyphenyl)-5H-cyclopenta[b]pyridine-6-carboxylic acid

(5S)-5-(1,3-benzodioxol-5-yl)-2-butyl-7-(4-methoxyphenyl)-5H-cyclopenta[b]pyridine-6-carboxylic acid (PubChem CID 101344670) has the molecular formula C27H25NO5 and a molecular weight of 443.50 g/mol. Its IUPAC name is (5S)-5-(1,3-benzodioxol-5-yl)-2-butyl-7-(4-methoxyphenyl)-5H-cyclopenta[b]pyridine-6-carboxylic acid.

Molecular Properties

• Compound Name: (5S)-5-(1,3-benzodioxol-5-yl)-2-butyl-7-(4-methoxyphenyl)-5H-cyclopenta[b]pyridine-6-carboxylic acid
• PubChem CID: 101344670
• Molecular Formula: C27H25NO5
• Molecular Weight: 443.50 g/mol
• Exact Mass: 443.17
• IUPAC Name: (5S)-5-(1,3-benzodioxol-5-yl)-2-butyl-7-(4-methoxyphenyl)-5H-cyclopenta[b]pyridine-6-carboxylic acid
• SMILES: CCCCc1ccc2c(n1)C(c1ccc(OC)cc1)=C(C(=O)O)[C@H]2c1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H25NO5/c1-3-4-5-18-9-12-20-23(17-8-13-21-22(14-17)33-15-32-21)25(27(29)30)24(26(20)28-18)16-6-10-19(31-2)11-7-16/h6-14,23H,3-5,15H2,1-2H3,(H,29,30)/t23-/m0/s1
• InChIKey: ZZUJJDDLHRWMHP-QHCPKHFHSA-N
• XLogP: 5.19
• TPSA: 77.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.50
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(1,3-benzodioxol-5-yl)-2-butyl-7-(4-methoxyphenyl)-5H-cyclopenta[b]pyridine-6-carboxylic acid?

The IUPAC name of (5S)-5-(1,3-benzodioxol-5-yl)-2-butyl-7-(4-methoxyphenyl)-5H-cyclopenta[b]pyridine-6-carboxylic acid (CID 101344670) is (5S)-5-(1,3-benzodioxol-5-yl)-2-butyl-7-(4-methoxyphenyl)-5H-cyclopenta[b]pyridine-6-carboxylic acid.

What is the SMILES notation for (5S)-5-(1,3-benzodioxol-5-yl)-2-butyl-7-(4-methoxyphenyl)-5H-cyclopenta[b]pyridine-6-carboxylic acid?

The canonical SMILES for (5S)-5-(1,3-benzodioxol-5-yl)-2-butyl-7-(4-methoxyphenyl)-5H-cyclopenta[b]pyridine-6-carboxylic acid is CCCCc1ccc2c(n1)C(c1ccc(OC)cc1)=C(C(=O)O)[C@H]2c1ccc2c(c1)OCO2.

What is the InChIKey of (5S)-5-(1,3-benzodioxol-5-yl)-2-butyl-7-(4-methoxyphenyl)-5H-cyclopenta[b]pyridine-6-carboxylic acid?

The InChIKey is ZZUJJDDLHRWMHP-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H25NO5/c1-3-4-5-18-9-12-20-23(17-8-13-21-22(14-17)33-15-32-21)25(27(29)30)24(26(20)28-18)16-6-10-19(31-2)11-7-16/h6-14,23H,3-5,15H2,1-2H3,(H,29,30)/t23-/m0/s1.

What are the key properties of (5S)-5-(1,3-benzodioxol-5-yl)-2-butyl-7-(4-methoxyphenyl)-5H-cyclopenta[b]pyridine-6-carboxylic acid?

(5S)-5-(1,3-benzodioxol-5-yl)-2-butyl-7-(4-methoxyphenyl)-5H-cyclopenta[b]pyridine-6-carboxylic acid has a molecular weight of 443.50 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-(1,3-benzodioxol-5-yl)-2-butyl-7-(4-methoxyphenyl)-5H-cyclopenta[b]pyridine-6-carboxylic acid is sourced from PubChem (CID 101344670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).