[4-hydroxy-4-(1-phenyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl] 2,2,2-trifluoroacetate

C25H28F3N3O4 — CID 140548879

IUPAC[4-hydroxy-4-(1-phenyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(ON1CCC(O)(C(=O)c2nc(-c3ccccc3)c3n2CCCC3)C2CCCCC21)C(F)(F)F
InChIInChI=1S/C25H28F3N3O4/c26-25(27,28)23(33)35-31-15-13-24(34,17-10-4-5-11-18(17)31)21(32)22-29-20(16-8-2-1-3-9-16)19-12-6-7-14-30(19)22/h1-3,8-9,17-18,34H,4-7,10-15H2
InChIKeyPTBQBSIMVWYIOR-UHFFFAOYSA-N
MW491.51 g/mol
LogP4.09
Rot. Bonds4

About [4-hydroxy-4-(1-phenyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl] 2,2,2-trifluoroacetate

[4-hydroxy-4-(1-phenyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 140548879) has the molecular formula C25H28F3N3O4 and a molecular weight of 491.51 g/mol. Its IUPAC name is [4-hydroxy-4-(1-phenyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-hydroxy-4-(1-phenyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl] 2,2,2-trifluoroacetate
PubChem CID140548879
Molecular FormulaC25H28F3N3O4
Molecular Weight491.51 g/mol
Exact Mass491.20
IUPAC Name[4-hydroxy-4-(1-phenyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(ON1CCC(O)(C(=O)c2nc(-c3ccccc3)c3n2CCCC3)C2CCCCC21)C(F)(F)F
InChIInChI=1S/C25H28F3N3O4/c26-25(27,28)23(33)35-31-15-13-24(34,17-10-4-5-11-18(17)31)21(32)22-29-20(16-8-2-1-3-9-16)19-12-6-7-14-30(19)22/h1-3,8-9,17-18,34H,4-7,10-15H2
InChIKeyPTBQBSIMVWYIOR-UHFFFAOYSA-N
XLogP4.09
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.51
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-hydroxy-4-(1-phenyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-4-(1-phenyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-hydroxy-4-(1-phenyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl] 2,2,2-trifluoroacetate (CID 140548879) is [4-hydroxy-4-(1-phenyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-hydroxy-4-(1-phenyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-hydroxy-4-(1-phenyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl] 2,2,2-trifluoroacetate is O=C(ON1CCC(O)(C(=O)c2nc(-c3ccccc3)c3n2CCCC3)C2CCCCC21)C(F)(F)F.
What is the InChIKey of [4-hydroxy-4-(1-phenyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is PTBQBSIMVWYIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O4/c26-25(27,28)23(33)35-31-15-13-24(34,17-10-4-5-11-18(17)31)21(32)22-29-20(16-8-2-1-3-9-16)19-12-6-7-14-30(19)22/h1-3,8-9,17-18,34H,4-7,10-15H2.
What are the key properties of [4-hydroxy-4-(1-phenyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl] 2,2,2-trifluoroacetate?
[4-hydroxy-4-(1-phenyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 491.51 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-4-(1-phenyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140548879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).