4-[cyclopropyl-[7-(4-fluorophenyl)-4-[4-(2-fluoropropan-2-yloxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid

C35H36F2N2O5 — CID 123230163

About 4-[cyclopropyl-[7-(4-fluorophenyl)-4-[4-(2-fluoropropan-2-yloxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid

4-[cyclopropyl-[7-(4-fluorophenyl)-4-[4-(2-fluoropropan-2-yloxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid (PubChem CID 123230163) has the molecular formula C35H36F2N2O5 and a molecular weight of 602.68 g/mol. Its IUPAC name is 4-[cyclopropyl-[7-(4-fluorophenyl)-4-[4-(2-fluoropropan-2-yloxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[cyclopropyl-[7-(4-fluorophenyl)-4-[4-(2-fluoropropan-2-yloxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid
• PubChem CID: 123230163
• Molecular Formula: C35H36F2N2O5
• Molecular Weight: 602.68 g/mol
• Exact Mass: 602.26
• IUPAC Name: 4-[cyclopropyl-[7-(4-fluorophenyl)-4-[4-(2-fluoropropan-2-yloxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid
• SMILES: CC(C)(F)Oc1ccc(C(=O)N2c3ccc(-c4ccc(F)cc4)cc3C(N(C(=O)CCC(=O)O)C3CC3)C3CCCC32)cc1
• InChI: InChI=1S/C35H36F2N2O5/c1-35(2,37)44-26-15-8-22(9-16-26)34(43)39-29-5-3-4-27(29)33(38(25-13-14-25)31(40)18-19-32(41)42)28-20-23(10-17-30(28)39)21-6-11-24(36)12-7-21/h6-12,15-17,20,25,27,29,33H,3-5,13-14,18-19H2,1-2H3,(H,41,42)
• InChIKey: PWVDTXNJPXICJP-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.68
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropyl-[7-(4-fluorophenyl)-4-[4-(2-fluoropropan-2-yloxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[cyclopropyl-[7-(4-fluorophenyl)-4-[4-(2-fluoropropan-2-yloxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid (CID 123230163) is 4-[cyclopropyl-[7-(4-fluorophenyl)-4-[4-(2-fluoropropan-2-yloxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[cyclopropyl-[7-(4-fluorophenyl)-4-[4-(2-fluoropropan-2-yloxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[cyclopropyl-[7-(4-fluorophenyl)-4-[4-(2-fluoropropan-2-yloxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid is CC(C)(F)Oc1ccc(C(=O)N2c3ccc(-c4ccc(F)cc4)cc3C(N(C(=O)CCC(=O)O)C3CC3)C3CCCC32)cc1.

What is the InChIKey of 4-[cyclopropyl-[7-(4-fluorophenyl)-4-[4-(2-fluoropropan-2-yloxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid?

The InChIKey is PWVDTXNJPXICJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F2N2O5/c1-35(2,37)44-26-15-8-22(9-16-26)34(43)39-29-5-3-4-27(29)33(38(25-13-14-25)31(40)18-19-32(41)42)28-20-23(10-17-30(28)39)21-6-11-24(36)12-7-21/h6-12,15-17,20,25,27,29,33H,3-5,13-14,18-19H2,1-2H3,(H,41,42).

What are the key properties of 4-[cyclopropyl-[7-(4-fluorophenyl)-4-[4-(2-fluoropropan-2-yloxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid?

4-[cyclopropyl-[7-(4-fluorophenyl)-4-[4-(2-fluoropropan-2-yloxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid has a molecular weight of 602.68 g/mol, XLogP of 7.30, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[cyclopropyl-[7-(4-fluorophenyl)-4-[4-(2-fluoropropan-2-yloxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 123230163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).