(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

C25H23F3N2O5 — CID 71139681

IUPAC(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
SMILESO=C(O)/C=C/C(=O)NC[C@H]1c2ccccc2N(C(=O)c2ccc(OC(F)(F)F)cc2)[C@@H]2CCC[C@@H]21
InChIInChI=1S/C25H23F3N2O5/c26-25(27,28)35-16-10-8-15(9-11-16)24(34)30-20-6-2-1-4-17(20)19(18-5-3-7-21(18)30)14-29-22(31)12-13-23(32)33/h1-2,4,6,8-13,18-19,21H,3,5,7,14H2,(H,29,31)(H,32,33)/b13-12+/t18-,19+,21-/m1/s1
InChIKeyWSRGKTFEGGSWFA-HTJXEAOASA-N
MW488.46 g/mol
LogP4.25
Rot. Bonds6

About (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

(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 (PubChem CID 71139681) has the molecular formula C25H23F3N2O5 and a molecular weight of 488.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71139681
Molecular FormulaC25H23F3N2O5
Molecular Weight488.46 g/mol
Exact Mass488.16
IUPAC Name(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
SMILESO=C(O)/C=C/C(=O)NC[C@H]1c2ccccc2N(C(=O)c2ccc(OC(F)(F)F)cc2)[C@@H]2CCC[C@@H]21
InChIInChI=1S/C25H23F3N2O5/c26-25(27,28)35-16-10-8-15(9-11-16)24(34)30-20-6-2-1-4-17(20)19(18-5-3-7-21(18)30)14-29-22(31)12-13-23(32)33/h1-2,4,6,8-13,18-19,21H,3,5,7,14H2,(H,29,31)(H,32,33)/b13-12+/t18-,19+,21-/m1/s1
InChIKeyWSRGKTFEGGSWFA-HTJXEAOASA-N
XLogP4.25
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.46
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

5-[(4-benzoyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl)methylamino]-5-oxopentanoic acid
CID 71139376
4-[[2-[(3aR,9S,9aR)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-4-(trifluoromethoxy)benzoyl]amino]butanoic acid
CID 89307114
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
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-[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
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
4-[[4-(3,4-dichlorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]methylamino]-4-oxobutanoic acid
CID 71140054
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
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
(E)-4-[(4-benzoyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl)-(cyclopropylmethyl)amino]-4-oxobut-2-enoic acid
CID 71140702

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)/C=C/C(=O)NC[C@H]1c2ccccc2N(C(=O)c2ccc(OC(F)(F)F)cc2)[C@@H]2CCC[C@@H]21.
What is the InChIKey of (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?
The InChIKey is WSRGKTFEGGSWFA-HTJXEAOASA-N. The full InChI is InChI=1S/C25H23F3N2O5/c26-25(27,28)35-16-10-8-15(9-11-16)24(34)30-20-6-2-1-4-17(20)19(18-5-3-7-21(18)30)14-29-22(31)12-13-23(32)33/h1-2,4,6,8-13,18-19,21H,3,5,7,14H2,(H,29,31)(H,32,33)/b13-12+/t18-,19+,21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 488.46 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71139681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).