(E)-1-[8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2,3-dihydropyrrolo[2,3-g]quinolin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

C28H27F3N4O — CID 44534238

IUPAC(E)-1-[8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2,3-dihydropyrrolo[2,3-g]quinolin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)N1CCc2cc3nccc(N4CCN5CCC[C@H]5C4)c3cc21
InChIInChI=1S/C28H27F3N4O/c29-28(30,31)21-6-3-19(4-7-21)5-8-27(36)35-13-10-20-16-24-23(17-26(20)35)25(9-11-32-24)34-15-14-33-12-1-2-22(33)18-34/h3-9,11,16-17,22H,1-2,10,12-15,18H2/b8-5+/t22-/m0/s1
InChIKeyFOKUHXRLJSVNQA-PABBZOGXSA-N
MW492.55 g/mol
LogP5.14
Rot. Bonds3

About (E)-1-[8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2,3-dihydropyrrolo[2,3-g]quinolin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

(E)-1-[8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2,3-dihydropyrrolo[2,3-g]quinolin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 44534238) has the molecular formula C28H27F3N4O and a molecular weight of 492.55 g/mol. Its IUPAC name is (E)-1-[8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2,3-dihydropyrrolo[2,3-g]quinolin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2,3-dihydropyrrolo[2,3-g]quinolin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID44534238
Molecular FormulaC28H27F3N4O
Molecular Weight492.55 g/mol
Exact Mass492.21
IUPAC Name(E)-1-[8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2,3-dihydropyrrolo[2,3-g]quinolin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)N1CCc2cc3nccc(N4CCN5CCC[C@H]5C4)c3cc21
InChIInChI=1S/C28H27F3N4O/c29-28(30,31)21-6-3-19(4-7-21)5-8-27(36)35-13-10-20-16-24-23(17-26(20)35)25(9-11-32-24)34-15-14-33-12-1-2-22(33)18-34/h3-9,11,16-17,22H,1-2,10,12-15,18H2/b8-5+/t22-/m0/s1
InChIKeyFOKUHXRLJSVNQA-PABBZOGXSA-N
XLogP5.14
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.55
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-1-[8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2,3-dihydropyrrolo[2,3-g]quinolin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2,3-dihydropyrrolo[2,3-g]quinolin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2,3-dihydropyrrolo[2,3-g]quinolin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 44534238) is (E)-1-[8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2,3-dihydropyrrolo[2,3-g]quinolin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2,3-dihydropyrrolo[2,3-g]quinolin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2,3-dihydropyrrolo[2,3-g]quinolin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is O=C(/C=C/c1ccc(C(F)(F)F)cc1)N1CCc2cc3nccc(N4CCN5CCC[C@H]5C4)c3cc21.
What is the InChIKey of (E)-1-[8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2,3-dihydropyrrolo[2,3-g]quinolin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is FOKUHXRLJSVNQA-PABBZOGXSA-N. The full InChI is InChI=1S/C28H27F3N4O/c29-28(30,31)21-6-3-19(4-7-21)5-8-27(36)35-13-10-20-16-24-23(17-26(20)35)25(9-11-32-24)34-15-14-33-12-1-2-22(33)18-34/h3-9,11,16-17,22H,1-2,10,12-15,18H2/b8-5+/t22-/m0/s1.
What are the key properties of (E)-1-[8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2,3-dihydropyrrolo[2,3-g]quinolin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-1-[8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2,3-dihydropyrrolo[2,3-g]quinolin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 492.55 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2,3-dihydropyrrolo[2,3-g]quinolin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 44534238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).