1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(3,4-dimethylphenyl)-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl]propan-1-one

C29H32N4O — CID 23603944

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(3,4-dimethylphenyl)-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl]propan-1-one
SMILESCc1ccc(-n2nc(C)c3c(C)c(CCC(=O)N4CCc5ccccc5C4)c(C)nc32)cc1C
InChIInChI=1S/C29H32N4O/c1-18-10-11-25(16-19(18)2)33-29-28(22(5)31-33)20(3)26(21(4)30-29)12-13-27(34)32-15-14-23-8-6-7-9-24(23)17-32/h6-11,16H,12-15,17H2,1-5H3
InChIKeyMYILEZVOERBFQE-UHFFFAOYSA-N
MW452.60 g/mol
LogP5.48
Rot. Bonds4

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(3,4-dimethylphenyl)-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl]propan-1-one

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(3,4-dimethylphenyl)-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl]propan-1-one (PubChem CID 23603944) has the molecular formula C29H32N4O and a molecular weight of 452.60 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(3,4-dimethylphenyl)-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl]propan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(3,4-dimethylphenyl)-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl]propan-1-one
PubChem CID23603944
Molecular FormulaC29H32N4O
Molecular Weight452.60 g/mol
Exact Mass452.26
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(3,4-dimethylphenyl)-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl]propan-1-one
SMILESCc1ccc(-n2nc(C)c3c(C)c(CCC(=O)N4CCc5ccccc5C4)c(C)nc32)cc1C
InChIInChI=1S/C29H32N4O/c1-18-10-11-25(16-19(18)2)33-29-28(22(5)31-33)20(3)26(21(4)30-29)12-13-27(34)32-15-14-23-8-6-7-9-24(23)17-32/h6-11,16H,12-15,17H2,1-5H3
InChIKeyMYILEZVOERBFQE-UHFFFAOYSA-N
XLogP5.48
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(3,4-dimethylphenyl)-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl]propan-1-one with MolForge

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Related Compounds

1-piperidin-1-yl-3-(3,4,6-trimethyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)propan-1-one
CID 23602926
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3,4,6-trimethyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)propan-1-one
CID 20863650
3-[1-(3,4-dimethylphenyl)-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl]-N-[(4-methylphenyl)methyl]propanamide
CID 23603939
3-[1-(3,4-dimethylphenyl)-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl]-N-(oxolan-2-ylmethyl)propanamide
CID 23603953
ethyl 1-[3-[3,4,6-trimethyl-1-(4-methylphenyl)pyrazolo[5,4-b]pyridin-5-yl]propanoyl]piperidine-4-carboxylate
CID 23603484
1-[4-(3-methylphenyl)piperazin-1-yl]-3-(1,3,4,6-tetramethylpyrazolo[5,4-b]pyridin-5-yl)propan-1-one
CID 24615818
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methyl-1,3-oxazol-4-yl)propan-1-one
CID 110679202
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-(3,4-dimethylphenyl)acetamide
CID 113124503
4,6-dimethyl-5-[3-oxo-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propyl]-1H-pyrimidin-2-one
CID 75437393
3-(6-ethoxy-3,4-dimethyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 50796191
5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile
CID 46664173
N-(3-fluoro-4-methylphenyl)-3-[3,4,6-trimethyl-1-(4-methylphenyl)pyrazolo[5,4-b]pyridin-5-yl]propanamide
CID 23603523

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(3,4-dimethylphenyl)-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl]propan-1-one?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(3,4-dimethylphenyl)-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl]propan-1-one (CID 23603944) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(3,4-dimethylphenyl)-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl]propan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(3,4-dimethylphenyl)-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl]propan-1-one?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(3,4-dimethylphenyl)-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl]propan-1-one is Cc1ccc(-n2nc(C)c3c(C)c(CCC(=O)N4CCc5ccccc5C4)c(C)nc32)cc1C.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(3,4-dimethylphenyl)-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl]propan-1-one?
The InChIKey is MYILEZVOERBFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O/c1-18-10-11-25(16-19(18)2)33-29-28(22(5)31-33)20(3)26(21(4)30-29)12-13-27(34)32-15-14-23-8-6-7-9-24(23)17-32/h6-11,16H,12-15,17H2,1-5H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(3,4-dimethylphenyl)-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl]propan-1-one?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(3,4-dimethylphenyl)-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl]propan-1-one has a molecular weight of 452.60 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(3,4-dimethylphenyl)-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl]propan-1-one is sourced from PubChem (CID 23603944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).