4-[cyclopropyl-[2,2-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]-3,3a,9,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid;2,2-dimethyl-3,3a,4,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-one

C44H50F3N3O7 — CID 159421951

About 4-[cyclopropyl-[2,2-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]-3,3a,9,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid;2,2-dimethyl-3,3a,4,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-one

4-[cyclopropyl-[2,2-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]-3,3a,9,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid;2,2-dimethyl-3,3a,4,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-one (PubChem CID 159421951) has the molecular formula C44H50F3N3O7 and a molecular weight of 789.89 g/mol. Its IUPAC name is 4-[cyclopropyl-[2,2-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]-3,3a,9,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid;2,2-dimethyl-3,3a,4,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-one.

Molecular Properties

• Compound Name: 4-[cyclopropyl-[2,2-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]-3,3a,9,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid;2,2-dimethyl-3,3a,4,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-one
• PubChem CID: 159421951
• Molecular Formula: C44H50F3N3O7
• Molecular Weight: 789.89 g/mol
• Exact Mass: 789.36
• IUPAC Name: 4-[cyclopropyl-[2,2-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]-3,3a,9,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid;2,2-dimethyl-3,3a,4,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-one
• SMILES: CC1(C)CC2C(C1)N(C(=O)OCc1ccc(OC(F)(F)F)cc1)c1ccccc1C2N(C(=O)CCC(=O)O)C1CC1.CC1(C)CC2Nc3ccccc3C(=O)C2C1
• InChI: InChI=1S/C30H33F3N2O6.C14H17NO/c1-29(2)15-22-24(16-29)35(28(39)40-17-18-7-11-20(12-8-18)41-30(31,32)33)23-6-4-3-5-21(23)27(22)34(19-9-10-19)25(36)13-14-26(37)38;1-14(2)7-10-12(8-14)15-11-6-4-3-5-9(11)13(10)16/h3-8,11-12,19,22,24,27H,9-10,13-17H2,1-2H3,(H,37,38);3-6,10,12,15H,7-8H2,1-2H3
• InChIKey: LPWJUQVLYNBXAI-UHFFFAOYSA-N
• XLogP: 9.54
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.89
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[cyclopropyl-[2,2-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]-3,3a,9,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid;2,2-dimethyl-3,3a,4,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-one (CID 159421951) is 4-[cyclopropyl-[2,2-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]-3,3a,9,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid;2,2-dimethyl-3,3a,4,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-one.

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

The canonical SMILES for 4-[cyclopropyl-[2,2-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]-3,3a,9,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid;2,2-dimethyl-3,3a,4,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-one is CC1(C)CC2C(C1)N(C(=O)OCc1ccc(OC(F)(F)F)cc1)c1ccccc1C2N(C(=O)CCC(=O)O)C1CC1.CC1(C)CC2Nc3ccccc3C(=O)C2C1.

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

The InChIKey is LPWJUQVLYNBXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N2O6.C14H17NO/c1-29(2)15-22-24(16-29)35(28(39)40-17-18-7-11-20(12-8-18)41-30(31,32)33)23-6-4-3-5-21(23)27(22)34(19-9-10-19)25(36)13-14-26(37)38;1-14(2)7-10-12(8-14)15-11-6-4-3-5-9(11)13(10)16/h3-8,11-12,19,22,24,27H,9-10,13-17H2,1-2H3,(H,37,38);3-6,10,12,15H,7-8H2,1-2H3.

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

4-[cyclopropyl-[2,2-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]-3,3a,9,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid;2,2-dimethyl-3,3a,4,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-one has a molecular weight of 789.89 g/mol, XLogP of 9.54, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[cyclopropyl-[2,2-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]-3,3a,9,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid;2,2-dimethyl-3,3a,4,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-one is sourced from PubChem (CID 159421951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).