8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one

C28H32ClN5O4 — CID 90233577

IUPAC8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(C)c(CN2CCc3c(-c4cnn(C5CN(C)C5)c4)cc(O[C@@H]4CCOC4)c(Cl)c3C2=O)c(=O)[nH]1
InChIInChI=1S/C28H32ClN5O4/c1-16-8-17(2)31-27(35)23(16)14-33-6-4-21-22(18-10-30-34(11-18)19-12-32(3)13-19)9-24(26(29)25(21)28(33)36)38-20-5-7-37-15-20/h8-11,19-20H,4-7,12-15H2,1-3H3,(H,31,35)/t20-/m1/s1
InChIKeyAQMYTGFRFODMLQ-HXUWFJFHSA-N
MW538.05 g/mol
LogP3.36
Rot. Bonds6

About 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one

8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one (PubChem CID 90233577) has the molecular formula C28H32ClN5O4 and a molecular weight of 538.05 g/mol. Its IUPAC name is 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one
PubChem CID90233577
Molecular FormulaC28H32ClN5O4
Molecular Weight538.05 g/mol
Exact Mass537.21
IUPAC Name8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(C)c(CN2CCc3c(-c4cnn(C5CN(C)C5)c4)cc(O[C@@H]4CCOC4)c(Cl)c3C2=O)c(=O)[nH]1
InChIInChI=1S/C28H32ClN5O4/c1-16-8-17(2)31-27(35)23(16)14-33-6-4-21-22(18-10-30-34(11-18)19-12-32(3)13-19)9-24(26(29)25(21)28(33)36)38-20-5-7-37-15-20/h8-11,19-20H,4-7,12-15H2,1-3H3,(H,31,35)/t20-/m1/s1
InChIKeyAQMYTGFRFODMLQ-HXUWFJFHSA-N
XLogP3.36
TPSA92.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.05
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one (CID 90233577) is 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one is Cc1cc(C)c(CN2CCc3c(-c4cnn(C5CN(C)C5)c4)cc(O[C@@H]4CCOC4)c(Cl)c3C2=O)c(=O)[nH]1.
What is the InChIKey of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one?
The InChIKey is AQMYTGFRFODMLQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H32ClN5O4/c1-16-8-17(2)31-27(35)23(16)14-33-6-4-21-22(18-10-30-34(11-18)19-12-32(3)13-19)9-24(26(29)25(21)28(33)36)38-20-5-7-37-15-20/h8-11,19-20H,4-7,12-15H2,1-3H3,(H,31,35)/t20-/m1/s1.
What are the key properties of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one?
8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one has a molecular weight of 538.05 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 90233577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).