1'-[(4-pyridin-3-ylisoquinolin-3-yl)methyl]-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one

C28H22F3N5O2 — CID 126544862

IUPAC1'-[(4-pyridin-3-ylisoquinolin-3-yl)methyl]-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one
SMILESO=C(N1CCC2(CC1)C(=O)N(Cc1ncc3ccccc3c1-c1cccnc1)c1cnccc12)C(F)(F)F
InChIInChI=1S/C28H22F3N5O2/c29-28(30,31)26(38)35-12-8-27(9-13-35)21-7-11-33-16-23(21)36(25(27)37)17-22-24(19-5-3-10-32-14-19)20-6-2-1-4-18(20)15-34-22/h1-7,10-11,14-16H,8-9,12-13,17H2
InChIKeyPHROHWKAKPPYEH-UHFFFAOYSA-N
MW517.51 g/mol
LogP4.66
Rot. Bonds3

About 1'-[(4-pyridin-3-ylisoquinolin-3-yl)methyl]-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one

1'-[(4-pyridin-3-ylisoquinolin-3-yl)methyl]-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one (PubChem CID 126544862) has the molecular formula C28H22F3N5O2 and a molecular weight of 517.51 g/mol. Its IUPAC name is 1'-[(4-pyridin-3-ylisoquinolin-3-yl)methyl]-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one.

Molecular Properties

Compound Name1'-[(4-pyridin-3-ylisoquinolin-3-yl)methyl]-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one
PubChem CID126544862
Molecular FormulaC28H22F3N5O2
Molecular Weight517.51 g/mol
Exact Mass517.17
IUPAC Name1'-[(4-pyridin-3-ylisoquinolin-3-yl)methyl]-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one
SMILESO=C(N1CCC2(CC1)C(=O)N(Cc1ncc3ccccc3c1-c1cccnc1)c1cnccc12)C(F)(F)F
InChIInChI=1S/C28H22F3N5O2/c29-28(30,31)26(38)35-12-8-27(9-13-35)21-7-11-33-16-23(21)36(25(27)37)17-22-24(19-5-3-10-32-14-19)20-6-2-1-4-18(20)15-34-22/h1-7,10-11,14-16H,8-9,12-13,17H2
InChIKeyPHROHWKAKPPYEH-UHFFFAOYSA-N
XLogP4.66
TPSA79.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.51
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1'-[(3-Methyl-2-pyridinyl)methyl]-1-quinolin-3-ylspiro[indole-3,4'-piperidine]-2-one
CID 25173259
1'-[(3-Methyl-2-pyridinyl)methyl]-1-(4-pyridin-3-ylphenyl)spiro[indole-3,4'-piperidine]-2-one
CID 25173590
1'-[(3-Methyl-2-pyridinyl)methyl]-1-(4-pyridin-2-ylphenyl)spiro[indole-3,4'-piperidine]-2-one
CID 25173900
1-[(3-Methyl-2-pyridinyl)methyl]-1'-(4-phenylphenyl)spiro[piperidine-4,3'-pyrrolo[3,2-b]pyridine]-2'-one
CID 44514766
1'-[(3-Cyclopropyl-2-pyridinyl)methyl]-1-quinolin-3-ylspiro[indole-3,4'-piperidine]-2-one
CID 57386265
1'-(Pyridin-2-ylmethyl)-1-quinolin-3-ylspiro[indole-3,4'-piperidine]-2-one
CID 57385735
8-[(3-Methyl-2-pyridinyl)methyl]-2-(6-phenyl-3-pyridinyl)-2,8-diazaspiro[4.5]decan-1-one
CID 72204921
8-Isoquinolin-4-yl-2-methyl-2,8-diazaspiro[4.5]decan-3-one
CID 134141967
2-((1H-indol-3-yl)methyl)-9-(quinolin-3-yl)-2,9-diazaspiro[5.5]undecan-1-one
CID 53259789
US11597728, Example 120
CID 168058536
1'-(Pyridazin-3-ylmethyl)-1-quinolin-3-ylspiro[indole-3,4'-piperidine]-2-one
CID 57386007
1-Quinolin-3-yl-1'-(5,6,7,8-tetrahydroquinolin-8-yl)spiro[indole-3,4'-piperidine]-2-one
CID 57386264

Frequently Asked Questions

What is the IUPAC name of 1'-[(4-pyridin-3-ylisoquinolin-3-yl)methyl]-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one?
The IUPAC name of 1'-[(4-pyridin-3-ylisoquinolin-3-yl)methyl]-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one (CID 126544862) is 1'-[(4-pyridin-3-ylisoquinolin-3-yl)methyl]-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one.
What is the SMILES notation for 1'-[(4-pyridin-3-ylisoquinolin-3-yl)methyl]-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one?
The canonical SMILES for 1'-[(4-pyridin-3-ylisoquinolin-3-yl)methyl]-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one is O=C(N1CCC2(CC1)C(=O)N(Cc1ncc3ccccc3c1-c1cccnc1)c1cnccc12)C(F)(F)F.
What is the InChIKey of 1'-[(4-pyridin-3-ylisoquinolin-3-yl)methyl]-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one?
The InChIKey is PHROHWKAKPPYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N5O2/c29-28(30,31)26(38)35-12-8-27(9-13-35)21-7-11-33-16-23(21)36(25(27)37)17-22-24(19-5-3-10-32-14-19)20-6-2-1-4-18(20)15-34-22/h1-7,10-11,14-16H,8-9,12-13,17H2.
What are the key properties of 1'-[(4-pyridin-3-ylisoquinolin-3-yl)methyl]-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one?
1'-[(4-pyridin-3-ylisoquinolin-3-yl)methyl]-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one has a molecular weight of 517.51 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(4-pyridin-3-ylisoquinolin-3-yl)methyl]-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one is sourced from PubChem (CID 126544862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).