4-[2-methoxy-5-[2-(oxan-2-yloxy)ethylsulfonyl]phenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one

C28H31N3O6S — CID 118022057

IUPAC4-[2-methoxy-5-[2-(oxan-2-yloxy)ethylsulfonyl]phenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one
SMILESCOc1ccc(S(=O)(=O)CCOC2CCCCO2)cc1-c1cn(C)c(=O)c2ccc(-c3cnn(C)c3)cc12
InChIInChI=1S/C28H31N3O6S/c1-30-18-25(23-14-19(7-9-22(23)28(30)32)20-16-29-31(2)17-20)24-15-21(8-10-26(24)35-3)38(33,34)13-12-37-27-6-4-5-11-36-27/h7-10,14-18,27H,4-6,11-13H2,1-3H3
InChIKeyPEWWUISPOBUMLU-UHFFFAOYSA-N
MW537.64 g/mol
LogP3.93
Rot. Bonds8

About 4-[2-methoxy-5-[2-(oxan-2-yloxy)ethylsulfonyl]phenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one

4-[2-methoxy-5-[2-(oxan-2-yloxy)ethylsulfonyl]phenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one (PubChem CID 118022057) has the molecular formula C28H31N3O6S and a molecular weight of 537.64 g/mol. Its IUPAC name is 4-[2-methoxy-5-[2-(oxan-2-yloxy)ethylsulfonyl]phenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one.

Molecular Properties

Compound Name4-[2-methoxy-5-[2-(oxan-2-yloxy)ethylsulfonyl]phenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one
PubChem CID118022057
Molecular FormulaC28H31N3O6S
Molecular Weight537.64 g/mol
Exact Mass537.19
IUPAC Name4-[2-methoxy-5-[2-(oxan-2-yloxy)ethylsulfonyl]phenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one
SMILESCOc1ccc(S(=O)(=O)CCOC2CCCCO2)cc1-c1cn(C)c(=O)c2ccc(-c3cnn(C)c3)cc12
InChIInChI=1S/C28H31N3O6S/c1-30-18-25(23-14-19(7-9-22(23)28(30)32)20-16-29-31(2)17-20)24-15-21(8-10-26(24)35-3)38(33,34)13-12-37-27-6-4-5-11-36-27/h7-10,14-18,27H,4-6,11-13H2,1-3H3
InChIKeyPEWWUISPOBUMLU-UHFFFAOYSA-N
XLogP3.93
TPSA101.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.64
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

4-[5-(ethylsulfonyl)-2-methoxyphenyl]-2-methyl-6-(1-methyl-1H-pyrazol-4-yl)isoquinolin-1(2H)-one
CID 118021476
US10023592, Example 211
CID 118021678
Bet-IN-36
CID 118021718
US10023592, Example 84
CID 118021799
US10023592, Example 85
CID 118022125
US10023592, Example 212
CID 118022380
US10023592, Example 83
CID 118022691
US10941160, Example 88
CID 146599931
US10023592, Example 80
CID 118021404
US10023592, Example 82
CID 118021876
US10023592, Example 208
CID 118022109
US10023592, Example 210
CID 118022155

Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-5-[2-(oxan-2-yloxy)ethylsulfonyl]phenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one?
The IUPAC name of 4-[2-methoxy-5-[2-(oxan-2-yloxy)ethylsulfonyl]phenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one (CID 118022057) is 4-[2-methoxy-5-[2-(oxan-2-yloxy)ethylsulfonyl]phenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one.
What is the SMILES notation for 4-[2-methoxy-5-[2-(oxan-2-yloxy)ethylsulfonyl]phenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one?
The canonical SMILES for 4-[2-methoxy-5-[2-(oxan-2-yloxy)ethylsulfonyl]phenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one is COc1ccc(S(=O)(=O)CCOC2CCCCO2)cc1-c1cn(C)c(=O)c2ccc(-c3cnn(C)c3)cc12.
What is the InChIKey of 4-[2-methoxy-5-[2-(oxan-2-yloxy)ethylsulfonyl]phenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one?
The InChIKey is PEWWUISPOBUMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O6S/c1-30-18-25(23-14-19(7-9-22(23)28(30)32)20-16-29-31(2)17-20)24-15-21(8-10-26(24)35-3)38(33,34)13-12-37-27-6-4-5-11-36-27/h7-10,14-18,27H,4-6,11-13H2,1-3H3.
What are the key properties of 4-[2-methoxy-5-[2-(oxan-2-yloxy)ethylsulfonyl]phenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one?
4-[2-methoxy-5-[2-(oxan-2-yloxy)ethylsulfonyl]phenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one has a molecular weight of 537.64 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxy-5-[2-(oxan-2-yloxy)ethylsulfonyl]phenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one is sourced from PubChem (CID 118022057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).