2-[cyclopropyl-[4-[3-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]carbamoyl]oxyacetic acid

C26H25F3N2O6 — CID 71128654

IUPAC2-[cyclopropyl-[4-[3-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]carbamoyl]oxyacetic acid
SMILESO=C(O)COC(=O)N(C1CC1)C1c2ccccc2N(C(=O)c2cccc(OC(F)(F)F)c2)C2CCCC21
InChIInChI=1S/C26H25F3N2O6/c27-26(28,29)37-17-6-3-5-15(13-17)24(34)31-20-9-2-1-7-18(20)23(19-8-4-10-21(19)31)30(16-11-12-16)25(35)36-14-22(32)33/h1-3,5-7,9,13,16,19,21,23H,4,8,10-12,14H2,(H,32,33)
InChIKeyHGSMDMZYAHVLRS-UHFFFAOYSA-N
MW518.49 g/mol
LogP5.14
Rot. Bonds6

About 2-[cyclopropyl-[4-[3-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]carbamoyl]oxyacetic acid

2-[cyclopropyl-[4-[3-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]carbamoyl]oxyacetic acid (PubChem CID 71128654) has the molecular formula C26H25F3N2O6 and a molecular weight of 518.49 g/mol. Its IUPAC name is 2-[cyclopropyl-[4-[3-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]carbamoyl]oxyacetic acid.

Molecular Properties

Compound Name2-[cyclopropyl-[4-[3-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]carbamoyl]oxyacetic acid
PubChem CID71128654
Molecular FormulaC26H25F3N2O6
Molecular Weight518.49 g/mol
Exact Mass518.17
IUPAC Name2-[cyclopropyl-[4-[3-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]carbamoyl]oxyacetic acid
SMILESO=C(O)COC(=O)N(C1CC1)C1c2ccccc2N(C(=O)c2cccc(OC(F)(F)F)c2)C2CCCC21
InChIInChI=1S/C26H25F3N2O6/c27-26(28,29)37-17-6-3-5-15(13-17)24(34)31-20-9-2-1-7-18(20)23(19-8-4-10-21(19)31)30(16-11-12-16)25(35)36-14-22(32)33/h1-3,5-7,9,13,16,19,21,23H,4,8,10-12,14H2,(H,32,33)
InChIKeyHGSMDMZYAHVLRS-UHFFFAOYSA-N
XLogP5.14
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.49
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(3aR,9R,9aS)-4-[3-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclobutylamino]-4-oxobutanoic acid
CID 71139725
methyl 2-[cyclopropyl-[4-[[[3-(trifluoromethoxy)benzoyl]amino]carbamoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]carbamoyl]oxyacetate
CID 71136132
4-[[(3aR,9R,9aS)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 71140167
4-[[(3aR,9R,9aS)-4-(3-fluorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 71139997
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
4-[[(3aR,9R,9aS)-6-chloro-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 71139950
4-[[(3aR,9R,9aS)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-acetylamino]butanoic acid
CID 71119507
4-[cyclopropyl-[4-(3,5-difluorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid
CID 71136481
4-[cyclopropyl-[7-pyrimidin-5-yl-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid
CID 71140689
2-[5-[cyclopropyl-[4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-1,3,4-oxadiazol-2-yl]acetic acid
CID 71139561
4-[[(3aS,9R,9aR)-4-[4-(trifluoromethylsulfanyl)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 71139284
4-[[(3aR,9R,9aS)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-benzylamino]butanoic acid
CID 71138771

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[4-[3-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]carbamoyl]oxyacetic acid?
The IUPAC name of 2-[cyclopropyl-[4-[3-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]carbamoyl]oxyacetic acid (CID 71128654) is 2-[cyclopropyl-[4-[3-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]carbamoyl]oxyacetic acid.
What is the SMILES notation for 2-[cyclopropyl-[4-[3-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]carbamoyl]oxyacetic acid?
The canonical SMILES for 2-[cyclopropyl-[4-[3-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]carbamoyl]oxyacetic acid is O=C(O)COC(=O)N(C1CC1)C1c2ccccc2N(C(=O)c2cccc(OC(F)(F)F)c2)C2CCCC21.
What is the InChIKey of 2-[cyclopropyl-[4-[3-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]carbamoyl]oxyacetic acid?
The InChIKey is HGSMDMZYAHVLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O6/c27-26(28,29)37-17-6-3-5-15(13-17)24(34)31-20-9-2-1-7-18(20)23(19-8-4-10-21(19)31)30(16-11-12-16)25(35)36-14-22(32)33/h1-3,5-7,9,13,16,19,21,23H,4,8,10-12,14H2,(H,32,33).
What are the key properties of 2-[cyclopropyl-[4-[3-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]carbamoyl]oxyacetic acid?
2-[cyclopropyl-[4-[3-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]carbamoyl]oxyacetic acid has a molecular weight of 518.49 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[4-[3-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]carbamoyl]oxyacetic acid is sourced from PubChem (CID 71128654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).