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

C27H32ClN5O3 — CID 90233917

About 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]-7-propan-2-yloxy-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-propan-2-yloxy-3,4-dihydroisoquinolin-1-one (PubChem CID 90233917) has the molecular formula C27H32ClN5O3 and a molecular weight of 510.04 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-propan-2-yloxy-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one
• PubChem CID: 90233917
• Molecular Formula: C27H32ClN5O3
• Molecular Weight: 510.04 g/mol
• Exact Mass: 509.22
• IUPAC Name: 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one
• SMILES: Cc1cc(C)c(CN2CCc3c(-c4cnn(C5CN(C)C5)c4)cc(OC(C)C)c(Cl)c3C2=O)c(=O)[nH]1
• InChI: InChI=1S/C27H32ClN5O3/c1-15(2)36-23-9-21(18-10-29-33(11-18)19-12-31(5)13-19)20-6-7-32(27(35)24(20)25(23)28)14-22-16(3)8-17(4)30-26(22)34/h8-11,15,19H,6-7,12-14H2,1-5H3,(H,30,34)
• InChIKey: LYTVNCWCVJIYNN-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 83.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.04
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-propan-2-yloxy-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-propan-2-yloxy-3,4-dihydroisoquinolin-1-one (CID 90233917) is 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]-7-propan-2-yloxy-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-propan-2-yloxy-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-propan-2-yloxy-3,4-dihydroisoquinolin-1-one is Cc1cc(C)c(CN2CCc3c(-c4cnn(C5CN(C)C5)c4)cc(OC(C)C)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-propan-2-yloxy-3,4-dihydroisoquinolin-1-one?

The InChIKey is LYTVNCWCVJIYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN5O3/c1-15(2)36-23-9-21(18-10-29-33(11-18)19-12-31(5)13-19)20-6-7-32(27(35)24(20)25(23)28)14-22-16(3)8-17(4)30-26(22)34/h8-11,15,19H,6-7,12-14H2,1-5H3,(H,30,34).

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-propan-2-yloxy-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-propan-2-yloxy-3,4-dihydroisoquinolin-1-one has a molecular weight of 510.04 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-propan-2-yloxy-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 90233917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).