methyl 4-[[(3aR,9R,9aS)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-oxobutanoate

C26H27F3N2O5 — CID 71140277

IUPACmethyl 4-[[(3aR,9R,9aS)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N(C)[C@H]1c2ccccc2N(C(=O)c2ccc(OC(F)(F)F)cc2)[C@@H]2CCC[C@@H]21
InChIInChI=1S/C26H27F3N2O5/c1-30(22(32)14-15-23(33)35-2)24-18-6-3-4-8-20(18)31(21-9-5-7-19(21)24)25(34)16-10-12-17(13-11-16)36-26(27,28)29/h3-4,6,8,10-13,19,21,24H,5,7,9,14-15H2,1-2H3/t19-,21+,24-/m0/s1
InChIKeyFSKWXNDHOSPLOA-LEEZEASISA-N
MW504.51 g/mol
LogP4.87
Rot. Bonds6

About methyl 4-[[(3aR,9R,9aS)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-oxobutanoate

methyl 4-[[(3aR,9R,9aS)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-oxobutanoate (PubChem CID 71140277) has the molecular formula C26H27F3N2O5 and a molecular weight of 504.51 g/mol. Its IUPAC name is methyl 4-[[(3aR,9R,9aS)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[[(3aR,9R,9aS)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-oxobutanoate
PubChem CID71140277
Molecular FormulaC26H27F3N2O5
Molecular Weight504.51 g/mol
Exact Mass504.19
IUPAC Namemethyl 4-[[(3aR,9R,9aS)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N(C)[C@H]1c2ccccc2N(C(=O)c2ccc(OC(F)(F)F)cc2)[C@@H]2CCC[C@@H]21
InChIInChI=1S/C26H27F3N2O5/c1-30(22(32)14-15-23(33)35-2)24-18-6-3-4-8-20(18)31(21-9-5-7-19(21)24)25(34)16-10-12-17(13-11-16)36-26(27,28)29/h3-4,6,8,10-13,19,21,24H,5,7,9,14-15H2,1-2H3/t19-,21+,24-/m0/s1
InChIKeyFSKWXNDHOSPLOA-LEEZEASISA-N
XLogP4.87
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.51
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[(3aR,9R,9aS)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-oxobutanoate with MolForge

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Related Compounds

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-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-acetylamino]butanoic acid
CID 71119507
methyl 4-[[(3aR,9R,9aS)-4-(4-chlorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoate
CID 71139700
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)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-benzylamino]butanoic acid
CID 71138771
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
(3aR,9aS)-9-[3-carboxypropanoyl(methyl)amino]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid
CID 90116953
2-[[(3aR,9R,9aS)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-ethylamino]-1,3-oxazole-4-carboxylic acid
CID 71117972
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
ethyl 4-[cyclopropyl-[7-formyl-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoate
CID 89304490
(E)-4-[[(3aR,9R,9aR)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]methylamino]-4-oxobut-2-enoic acid
CID 71139681
ethyl 4-[cyclopropyl-[7-(difluoromethyl)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoate
CID 71135147

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3aR,9R,9aS)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-oxobutanoate?
The IUPAC name of methyl 4-[[(3aR,9R,9aS)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-oxobutanoate (CID 71140277) is methyl 4-[[(3aR,9R,9aS)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[[(3aR,9R,9aS)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[[(3aR,9R,9aS)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-oxobutanoate is COC(=O)CCC(=O)N(C)[C@H]1c2ccccc2N(C(=O)c2ccc(OC(F)(F)F)cc2)[C@@H]2CCC[C@@H]21.
What is the InChIKey of methyl 4-[[(3aR,9R,9aS)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-oxobutanoate?
The InChIKey is FSKWXNDHOSPLOA-LEEZEASISA-N. The full InChI is InChI=1S/C26H27F3N2O5/c1-30(22(32)14-15-23(33)35-2)24-18-6-3-4-8-20(18)31(21-9-5-7-19(21)24)25(34)16-10-12-17(13-11-16)36-26(27,28)29/h3-4,6,8,10-13,19,21,24H,5,7,9,14-15H2,1-2H3/t19-,21+,24-/m0/s1.
What are the key properties of methyl 4-[[(3aR,9R,9aS)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-oxobutanoate?
methyl 4-[[(3aR,9R,9aS)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-oxobutanoate has a molecular weight of 504.51 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3aR,9R,9aS)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-oxobutanoate is sourced from PubChem (CID 71140277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).