3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one

C30H29F3N4O — CID 160990175

IUPAC3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
SMILESCc1cc(C2=NCc3cc4c(cc32)CN([C@@H]2CCCN(Cc3ccccc3C(F)(F)F)C2)C(=O)C4)ccn1
InChIInChI=1S/C30H29F3N4O/c1-19-11-20(8-9-34-19)29-26-13-24-17-37(28(38)14-22(24)12-23(26)15-35-29)25-6-4-10-36(18-25)16-21-5-2-3-7-27(21)30(31,32)33/h2-3,5,7-9,11-13,25H,4,6,10,14-18H2,1H3/t25-/m1/s1
InChIKeyNMECHNQKMJGWCX-RUZDIDTESA-N
MW518.58 g/mol
LogP5.31
Rot. Bonds4

About 3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one

3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one (PubChem CID 160990175) has the molecular formula C30H29F3N4O and a molecular weight of 518.58 g/mol. Its IUPAC name is 3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one.

Molecular Properties

Compound Name3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
PubChem CID160990175
Molecular FormulaC30H29F3N4O
Molecular Weight518.58 g/mol
Exact Mass518.23
IUPAC Name3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
SMILESCc1cc(C2=NCc3cc4c(cc32)CN([C@@H]2CCCN(Cc3ccccc3C(F)(F)F)C2)C(=O)C4)ccn1
InChIInChI=1S/C30H29F3N4O/c1-19-11-20(8-9-34-19)29-26-13-24-17-37(28(38)14-22(24)12-23(26)15-35-29)25-6-4-10-36(18-25)16-21-5-2-3-7-27(21)30(31,32)33/h2-3,5,7-9,11-13,25H,4,6,10,14-18H2,1H3/t25-/m1/s1
InChIKeyNMECHNQKMJGWCX-RUZDIDTESA-N
XLogP5.31
TPSA48.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.58
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one with MolForge

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Related Compounds

6-[(3R)-1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
CID 161435545
6-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
CID 146932189
6-[(3R)-1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
CID 158647044
6-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
CID 158037865
6-[(3R)-1-benzylpiperidin-3-yl]-3-(2-methylpyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
CID 147438150
6-(1-benzyl-5,5-difluoropiperidin-3-yl)-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
CID 149408727
6-(2-cyclohexylethyl)-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
CID 162018232
6-[(3S,4R)-1-ethyl-4-thiophen-2-ylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
CID 158490457
6-[2-(2-methoxyphenyl)ethyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
CID 146943710
6-butyl-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
CID 159014671
N,4-dimethyl-N-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]pyrimidin-2-amine
CID 171998410
6-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-4-yl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
CID 147429733

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
The IUPAC name of 3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one (CID 160990175) is 3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one.
What is the SMILES notation for 3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
The canonical SMILES for 3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one is Cc1cc(C2=NCc3cc4c(cc32)CN([C@@H]2CCCN(Cc3ccccc3C(F)(F)F)C2)C(=O)C4)ccn1.
What is the InChIKey of 3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
The InChIKey is NMECHNQKMJGWCX-RUZDIDTESA-N. The full InChI is InChI=1S/C30H29F3N4O/c1-19-11-20(8-9-34-19)29-26-13-24-17-37(28(38)14-22(24)12-23(26)15-35-29)25-6-4-10-36(18-25)16-21-5-2-3-7-27(21)30(31,32)33/h2-3,5,7-9,11-13,25H,4,6,10,14-18H2,1H3/t25-/m1/s1.
What are the key properties of 3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one has a molecular weight of 518.58 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one is sourced from PubChem (CID 160990175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).