4-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-4-(4-fluorophenyl)butanoic acid

C36H39FN2O4 — CID 68867504

About 4-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-4-(4-fluorophenyl)butanoic acid

4-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-4-(4-fluorophenyl)butanoic acid (PubChem CID 68867504) has the molecular formula C36H39FN2O4 and a molecular weight of 582.72 g/mol. Its IUPAC name is 4-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-4-(4-fluorophenyl)butanoic acid.

Molecular Properties

• Compound Name: 4-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-4-(4-fluorophenyl)butanoic acid
• PubChem CID: 68867504
• Molecular Formula: C36H39FN2O4
• Molecular Weight: 582.72 g/mol
• Exact Mass: 582.29
• IUPAC Name: 4-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-4-(4-fluorophenyl)butanoic acid
• SMILES: CC(C)(C)c1ccc(Oc2ccc3cc(C(=O)NC(CCC(=O)O)c4ccc(F)cc4)nc(CC4CCCC4)c3c2)cc1
• InChI: InChI=1S/C36H39FN2O4/c1-36(2,3)26-11-16-28(17-12-26)43-29-15-10-25-21-33(38-32(30(25)22-29)20-23-6-4-5-7-23)35(42)39-31(18-19-34(40)41)24-8-13-27(37)14-9-24/h8-17,21-23,31H,4-7,18-20H2,1-3H3,(H,39,42)(H,40,41)
• InChIKey: OKKLSDSIHILZIK-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.72
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-4-(4-fluorophenyl)butanoic acid?

The IUPAC name of 4-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-4-(4-fluorophenyl)butanoic acid (CID 68867504) is 4-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-4-(4-fluorophenyl)butanoic acid.

What is the SMILES notation for 4-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-4-(4-fluorophenyl)butanoic acid?

The canonical SMILES for 4-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-4-(4-fluorophenyl)butanoic acid is CC(C)(C)c1ccc(Oc2ccc3cc(C(=O)NC(CCC(=O)O)c4ccc(F)cc4)nc(CC4CCCC4)c3c2)cc1.

What is the InChIKey of 4-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-4-(4-fluorophenyl)butanoic acid?

The InChIKey is OKKLSDSIHILZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39FN2O4/c1-36(2,3)26-11-16-28(17-12-26)43-29-15-10-25-21-33(38-32(30(25)22-29)20-23-6-4-5-7-23)35(42)39-31(18-19-34(40)41)24-8-13-27(37)14-9-24/h8-17,21-23,31H,4-7,18-20H2,1-3H3,(H,39,42)(H,40,41).

What are the key properties of 4-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-4-(4-fluorophenyl)butanoic acid?

4-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-4-(4-fluorophenyl)butanoic acid has a molecular weight of 582.72 g/mol, XLogP of 8.53, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-4-(4-fluorophenyl)butanoic acid is sourced from PubChem (CID 68867504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).