[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]-[8-(oxolan-3-yl)-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methanone

C26H27F3N4O3 — CID 156502001

IUPAC[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]-[8-(oxolan-3-yl)-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methanone
SMILESO=C(c1cn2cc(C(F)(F)F)cc(C3CCOC3)c2n1)N1CC[C@]2(Cc3ccccc3CN2)[C@H](O)C1
InChIInChI=1S/C26H27F3N4O3/c27-26(28,29)19-9-20(18-5-8-36-15-18)23-31-21(13-33(23)12-19)24(35)32-7-6-25(22(34)14-32)10-16-3-1-2-4-17(16)11-30-25/h1-4,9,12-13,18,22,30,34H,5-8,10-11,14-15H2/t18?,22-,25+/m1/s1
InChIKeyHFEZIRSTUOIJTN-WPTAQLFQSA-N
MW500.52 g/mol
LogP3.15
Rot. Bonds2

About [(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]-[8-(oxolan-3-yl)-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methanone

[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]-[8-(oxolan-3-yl)-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methanone (PubChem CID 156502001) has the molecular formula C26H27F3N4O3 and a molecular weight of 500.52 g/mol. Its IUPAC name is [(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]-[8-(oxolan-3-yl)-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methanone.

Molecular Properties

Compound Name[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]-[8-(oxolan-3-yl)-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methanone
PubChem CID156502001
Molecular FormulaC26H27F3N4O3
Molecular Weight500.52 g/mol
Exact Mass500.20
IUPAC Name[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]-[8-(oxolan-3-yl)-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methanone
SMILESO=C(c1cn2cc(C(F)(F)F)cc(C3CCOC3)c2n1)N1CC[C@]2(Cc3ccccc3CN2)[C@H](O)C1
InChIInChI=1S/C26H27F3N4O3/c27-26(28,29)19-9-20(18-5-8-36-15-18)23-31-21(13-33(23)12-19)24(35)32-7-6-25(22(34)14-32)10-16-3-1-2-4-17(16)11-30-25/h1-4,9,12-13,18,22,30,34H,5-8,10-11,14-15H2/t18?,22-,25+/m1/s1
InChIKeyHFEZIRSTUOIJTN-WPTAQLFQSA-N
XLogP3.15
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.52
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]-[8-(oxolan-3-yl)-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methanone?
The IUPAC name of [(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]-[8-(oxolan-3-yl)-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methanone (CID 156502001) is [(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]-[8-(oxolan-3-yl)-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methanone.
What is the SMILES notation for [(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]-[8-(oxolan-3-yl)-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methanone?
The canonical SMILES for [(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]-[8-(oxolan-3-yl)-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methanone is O=C(c1cn2cc(C(F)(F)F)cc(C3CCOC3)c2n1)N1CC[C@]2(Cc3ccccc3CN2)[C@H](O)C1.
What is the InChIKey of [(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]-[8-(oxolan-3-yl)-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methanone?
The InChIKey is HFEZIRSTUOIJTN-WPTAQLFQSA-N. The full InChI is InChI=1S/C26H27F3N4O3/c27-26(28,29)19-9-20(18-5-8-36-15-18)23-31-21(13-33(23)12-19)24(35)32-7-6-25(22(34)14-32)10-16-3-1-2-4-17(16)11-30-25/h1-4,9,12-13,18,22,30,34H,5-8,10-11,14-15H2/t18?,22-,25+/m1/s1.
What are the key properties of [(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]-[8-(oxolan-3-yl)-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methanone?
[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]-[8-(oxolan-3-yl)-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methanone has a molecular weight of 500.52 g/mol, XLogP of 3.15, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]-[8-(oxolan-3-yl)-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methanone is sourced from PubChem (CID 156502001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).