2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methyl-5-(1-methylpyrazol-4-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one

C25H30N4O3 — CID 86723768

IUPAC2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methyl-5-(1-methylpyrazol-4-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(C)c(CN2CCc3c(-c4cnn(C)c4)cc(OC(C)C)c(C)c3C2=O)c(=O)[nH]1
InChIInChI=1S/C25H30N4O3/c1-14(2)32-22-10-20(18-11-26-28(6)12-18)19-7-8-29(25(31)23(19)17(22)5)13-21-15(3)9-16(4)27-24(21)30/h9-12,14H,7-8,13H2,1-6H3,(H,27,30)
InChIKeySPXSOYHVORCLBO-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.69
Rot. Bonds5

About 2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methyl-5-(1-methylpyrazol-4-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one

2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methyl-5-(1-methylpyrazol-4-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one (PubChem CID 86723768) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is 2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methyl-5-(1-methylpyrazol-4-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methyl-5-(1-methylpyrazol-4-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one
PubChem CID86723768
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methyl-5-(1-methylpyrazol-4-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(C)c(CN2CCc3c(-c4cnn(C)c4)cc(OC(C)C)c(C)c3C2=O)c(=O)[nH]1
InChIInChI=1S/C25H30N4O3/c1-14(2)32-22-10-20(18-11-26-28(6)12-18)19-7-8-29(25(31)23(19)17(22)5)13-21-15(3)9-16(4)27-24(21)30/h9-12,14H,7-8,13H2,1-6H3,(H,27,30)
InChIKeySPXSOYHVORCLBO-UHFFFAOYSA-N
XLogP3.69
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methyl-5-(1-methylpyrazol-4-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methyl-5-(1-methylpyrazol-4-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one (CID 86723768) is 2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methyl-5-(1-methylpyrazol-4-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methyl-5-(1-methylpyrazol-4-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methyl-5-(1-methylpyrazol-4-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one is Cc1cc(C)c(CN2CCc3c(-c4cnn(C)c4)cc(OC(C)C)c(C)c3C2=O)c(=O)[nH]1.
What is the InChIKey of 2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methyl-5-(1-methylpyrazol-4-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one?
The InChIKey is SPXSOYHVORCLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-14(2)32-22-10-20(18-11-26-28(6)12-18)19-7-8-29(25(31)23(19)17(22)5)13-21-15(3)9-16(4)27-24(21)30/h9-12,14H,7-8,13H2,1-6H3,(H,27,30).
What are the key properties of 2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methyl-5-(1-methylpyrazol-4-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one?
2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methyl-5-(1-methylpyrazol-4-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one has a molecular weight of 434.54 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methyl-5-(1-methylpyrazol-4-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 86723768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).