4-[cyclopropyl-[9-deuterio-4-[4-(trifluoromethoxy)benzoyl]-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid

C27H27F3N2O5 — CID 89308402

About 4-[cyclopropyl-[9-deuterio-4-[4-(trifluoromethoxy)benzoyl]-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid

4-[cyclopropyl-[9-deuterio-4-[4-(trifluoromethoxy)benzoyl]-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid (PubChem CID 89308402) has the molecular formula C27H27F3N2O5 and a molecular weight of 517.52 g/mol. Its IUPAC name is 4-[cyclopropyl-[9-deuterio-4-[4-(trifluoromethoxy)benzoyl]-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[cyclopropyl-[9-deuterio-4-[4-(trifluoromethoxy)benzoyl]-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid
• PubChem CID: 89308402
• Molecular Formula: C27H27F3N2O5
• Molecular Weight: 517.52 g/mol
• Exact Mass: 517.19
• IUPAC Name: 4-[cyclopropyl-[9-deuterio-4-[4-(trifluoromethoxy)benzoyl]-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid
• SMILES: [2H]C1(N(C(=O)CCC(=O)O)C2CC2)c2ccccc2N(C(=O)c2ccc(OC(F)(F)F)cc2)C2CCCC21
• InChI: InChI=1S/C27H27F3N2O5/c28-27(29,30)37-18-12-8-16(9-13-18)26(36)32-21-6-2-1-4-19(21)25(20-5-3-7-22(20)32)31(17-10-11-17)23(33)14-15-24(34)35/h1-2,4,6,8-9,12-13,17,20,22,25H,3,5,7,10-11,14-15H2,(H,34,35)/i25D
• InChIKey: UTPUBGTWGIKYTE-ZPJDWWTCSA-N
• XLogP: 5.31
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.52
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropyl-[9-deuterio-4-[4-(trifluoromethoxy)benzoyl]-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[cyclopropyl-[9-deuterio-4-[4-(trifluoromethoxy)benzoyl]-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid (CID 89308402) is 4-[cyclopropyl-[9-deuterio-4-[4-(trifluoromethoxy)benzoyl]-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[cyclopropyl-[9-deuterio-4-[4-(trifluoromethoxy)benzoyl]-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[cyclopropyl-[9-deuterio-4-[4-(trifluoromethoxy)benzoyl]-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid is [2H]C1(N(C(=O)CCC(=O)O)C2CC2)c2ccccc2N(C(=O)c2ccc(OC(F)(F)F)cc2)C2CCCC21.

What is the InChIKey of 4-[cyclopropyl-[9-deuterio-4-[4-(trifluoromethoxy)benzoyl]-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid?

The InChIKey is UTPUBGTWGIKYTE-ZPJDWWTCSA-N. The full InChI is InChI=1S/C27H27F3N2O5/c28-27(29,30)37-18-12-8-16(9-13-18)26(36)32-21-6-2-1-4-19(21)25(20-5-3-7-22(20)32)31(17-10-11-17)23(33)14-15-24(34)35/h1-2,4,6,8-9,12-13,17,20,22,25H,3,5,7,10-11,14-15H2,(H,34,35)/i25D.

What are the key properties of 4-[cyclopropyl-[9-deuterio-4-[4-(trifluoromethoxy)benzoyl]-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid?

4-[cyclopropyl-[9-deuterio-4-[4-(trifluoromethoxy)benzoyl]-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid has a molecular weight of 517.52 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[cyclopropyl-[9-deuterio-4-[4-(trifluoromethoxy)benzoyl]-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 89308402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).