2-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-4-(oxolan-3-ylmethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one;hydrochloride

C25H26ClN3O3 — CID 118377224

IUPAC2-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-4-(oxolan-3-ylmethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one;hydrochloride
SMILESCc1cc(-c2ccc(CN3Cc4ccnc(OCC5CCOC5)c4C3=O)cc2)ccn1.Cl
InChIInChI=1S/C25H25N3O3.ClH/c1-17-12-21(6-9-26-17)20-4-2-18(3-5-20)13-28-14-22-7-10-27-24(23(22)25(28)29)31-16-19-8-11-30-15-19;/h2-7,9-10,12,19H,8,11,13-16H2,1H3;1H
InChIKeyJDABMWPGYMFPGN-UHFFFAOYSA-N
MW451.95 g/mol
LogP4.45
Rot. Bonds6

About 2-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-4-(oxolan-3-ylmethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one;hydrochloride

2-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-4-(oxolan-3-ylmethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one;hydrochloride (PubChem CID 118377224) has the molecular formula C25H26ClN3O3 and a molecular weight of 451.95 g/mol. Its IUPAC name is 2-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-4-(oxolan-3-ylmethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one;hydrochloride.

Molecular Properties

Compound Name2-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-4-(oxolan-3-ylmethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one;hydrochloride
PubChem CID118377224
Molecular FormulaC25H26ClN3O3
Molecular Weight451.95 g/mol
Exact Mass451.17
IUPAC Name2-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-4-(oxolan-3-ylmethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one;hydrochloride
SMILESCc1cc(-c2ccc(CN3Cc4ccnc(OCC5CCOC5)c4C3=O)cc2)ccn1.Cl
InChIInChI=1S/C25H25N3O3.ClH/c1-17-12-21(6-9-26-17)20-4-2-18(3-5-20)13-28-14-22-7-10-27-24(23(22)25(28)29)31-16-19-8-11-30-15-19;/h2-7,9-10,12,19H,8,11,13-16H2,1H3;1H
InChIKeyJDABMWPGYMFPGN-UHFFFAOYSA-N
XLogP4.45
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.95
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-4-(oxolan-2-ylmethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one
CID 90166977
2-[[4-(1,3-dimethylpyrazol-4-yl)phenyl]methyl]-4-[(1R,2R)-2-hydroxycyclohexyl]oxy-1H-pyrrolo[3,4-c]pyridin-3-one
CID 118377214
4-(2,3-difluorophenoxy)-2-[[4-(6-methylpyridazin-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one
CID 118377222
2-[(2,4-dichlorophenyl)methyl]-4-(oxolan-2-ylmethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one
CID 118377486
4-(2,6-difluoro-4-methylphenoxy)-2-[[4-(4-methylimidazol-1-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one
CID 90167022
4-fluoro-3-[[2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]oxy]benzonitrile
CID 90166999
3-methyl-4-(oxolan-3-ylmethoxy)-2H-pyrazolo[4,3-c]pyridine
CID 90861702
4-cyclohexyloxy-2-(thiophen-2-ylmethyl)-1H-pyrrolo[3,4-c]pyridin-3-one
CID 131992685
5-methyl-6-(oxolan-3-ylmethoxy)pyridin-3-amine
CID 62475412
[4,6-dimethyl-2-(oxolan-3-ylmethoxy)-3-pyridinyl]methanol
CID 54977105
2-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]-4-(2,2,2-trifluoroethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one
CID 126686701
[1-(oxolan-3-ylmethoxy)isoquinolin-6-yl]carbamic acid
CID 146586192

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-4-(oxolan-3-ylmethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one;hydrochloride?
The IUPAC name of 2-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-4-(oxolan-3-ylmethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one;hydrochloride (CID 118377224) is 2-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-4-(oxolan-3-ylmethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one;hydrochloride.
What is the SMILES notation for 2-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-4-(oxolan-3-ylmethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one;hydrochloride?
The canonical SMILES for 2-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-4-(oxolan-3-ylmethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one;hydrochloride is Cc1cc(-c2ccc(CN3Cc4ccnc(OCC5CCOC5)c4C3=O)cc2)ccn1.Cl.
What is the InChIKey of 2-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-4-(oxolan-3-ylmethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one;hydrochloride?
The InChIKey is JDABMWPGYMFPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3.ClH/c1-17-12-21(6-9-26-17)20-4-2-18(3-5-20)13-28-14-22-7-10-27-24(23(22)25(28)29)31-16-19-8-11-30-15-19;/h2-7,9-10,12,19H,8,11,13-16H2,1H3;1H.
What are the key properties of 2-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-4-(oxolan-3-ylmethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one;hydrochloride?
2-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-4-(oxolan-3-ylmethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one;hydrochloride has a molecular weight of 451.95 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-4-(oxolan-3-ylmethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one;hydrochloride is sourced from PubChem (CID 118377224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).