7-[1-(3-chlorophenyl)-3-[(3-methyloxetan-3-yl)oxymethyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-2-methyl-3,4-dihydroisoquinolin-1-one

C27H27ClN4O4 — CID 171522929

About 7-[1-(3-chlorophenyl)-3-[(3-methyloxetan-3-yl)oxymethyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-2-methyl-3,4-dihydroisoquinolin-1-one

7-[1-(3-chlorophenyl)-3-[(3-methyloxetan-3-yl)oxymethyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-2-methyl-3,4-dihydroisoquinolin-1-one (PubChem CID 171522929) has the molecular formula C27H27ClN4O4 and a molecular weight of 506.99 g/mol. Its IUPAC name is 7-[1-(3-chlorophenyl)-3-[(3-methyloxetan-3-yl)oxymethyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-2-methyl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 7-[1-(3-chlorophenyl)-3-[(3-methyloxetan-3-yl)oxymethyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-2-methyl-3,4-dihydroisoquinolin-1-one
• PubChem CID: 171522929
• Molecular Formula: C27H27ClN4O4
• Molecular Weight: 506.99 g/mol
• Exact Mass: 506.17
• IUPAC Name: 7-[1-(3-chlorophenyl)-3-[(3-methyloxetan-3-yl)oxymethyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-2-methyl-3,4-dihydroisoquinolin-1-one
• SMILES: CN1CCc2ccc(N3CCc4c(COC5(C)COC5)nn(-c5cccc(Cl)c5)c4C3=O)cc2C1=O
• InChI: InChI=1S/C27H27ClN4O4/c1-27(15-35-16-27)36-14-23-21-9-11-31(19-7-6-17-8-10-30(2)25(33)22(17)13-19)26(34)24(21)32(29-23)20-5-3-4-18(28)12-20/h3-7,12-13H,8-11,14-16H2,1-2H3
• InChIKey: IYGRGFTVEHTMBK-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 76.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.99
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[1-(3-chlorophenyl)-3-[(3-methyloxetan-3-yl)oxymethyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-2-methyl-3,4-dihydroisoquinolin-1-one?

The IUPAC name of 7-[1-(3-chlorophenyl)-3-[(3-methyloxetan-3-yl)oxymethyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-2-methyl-3,4-dihydroisoquinolin-1-one (CID 171522929) is 7-[1-(3-chlorophenyl)-3-[(3-methyloxetan-3-yl)oxymethyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-2-methyl-3,4-dihydroisoquinolin-1-one.

What is the SMILES notation for 7-[1-(3-chlorophenyl)-3-[(3-methyloxetan-3-yl)oxymethyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-2-methyl-3,4-dihydroisoquinolin-1-one?

The canonical SMILES for 7-[1-(3-chlorophenyl)-3-[(3-methyloxetan-3-yl)oxymethyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-2-methyl-3,4-dihydroisoquinolin-1-one is CN1CCc2ccc(N3CCc4c(COC5(C)COC5)nn(-c5cccc(Cl)c5)c4C3=O)cc2C1=O.

What is the InChIKey of 7-[1-(3-chlorophenyl)-3-[(3-methyloxetan-3-yl)oxymethyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-2-methyl-3,4-dihydroisoquinolin-1-one?

The InChIKey is IYGRGFTVEHTMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O4/c1-27(15-35-16-27)36-14-23-21-9-11-31(19-7-6-17-8-10-30(2)25(33)22(17)13-19)26(34)24(21)32(29-23)20-5-3-4-18(28)12-20/h3-7,12-13H,8-11,14-16H2,1-2H3.

What are the key properties of 7-[1-(3-chlorophenyl)-3-[(3-methyloxetan-3-yl)oxymethyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-2-methyl-3,4-dihydroisoquinolin-1-one?

7-[1-(3-chlorophenyl)-3-[(3-methyloxetan-3-yl)oxymethyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-2-methyl-3,4-dihydroisoquinolin-1-one has a molecular weight of 506.99 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[1-(3-chlorophenyl)-3-[(3-methyloxetan-3-yl)oxymethyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-2-methyl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 171522929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).