4-[7-methoxy-3-methyl-8-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methoxy]pyrazolo[3,4-c]quinolin-1-yl]benzonitrile

C30H23N5O2S — CID 56591826

IUPAC4-[7-methoxy-3-methyl-8-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methoxy]pyrazolo[3,4-c]quinolin-1-yl]benzonitrile
SMILESCOc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1OCc1cccc(-c2csc(C)n2)c1
InChIInChI=1S/C30H23N5O2S/c1-18-33-25(17-38-18)22-6-4-5-20(11-22)16-37-28-12-23-24(13-27(28)36-3)32-15-26-29(23)30(34-35(26)2)21-9-7-19(14-31)8-10-21/h4-13,15,17H,16H2,1-3H3
InChIKeyTZVSPCXNAFDMPK-UHFFFAOYSA-N
MW517.61 g/mol
LogP6.68
Rot. Bonds6

About 4-[7-methoxy-3-methyl-8-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methoxy]pyrazolo[3,4-c]quinolin-1-yl]benzonitrile

4-[7-methoxy-3-methyl-8-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methoxy]pyrazolo[3,4-c]quinolin-1-yl]benzonitrile (PubChem CID 56591826) has the molecular formula C30H23N5O2S and a molecular weight of 517.61 g/mol. Its IUPAC name is 4-[7-methoxy-3-methyl-8-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methoxy]pyrazolo[3,4-c]quinolin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[7-methoxy-3-methyl-8-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methoxy]pyrazolo[3,4-c]quinolin-1-yl]benzonitrile
PubChem CID56591826
Molecular FormulaC30H23N5O2S
Molecular Weight517.61 g/mol
Exact Mass517.16
IUPAC Name4-[7-methoxy-3-methyl-8-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methoxy]pyrazolo[3,4-c]quinolin-1-yl]benzonitrile
SMILESCOc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1OCc1cccc(-c2csc(C)n2)c1
InChIInChI=1S/C30H23N5O2S/c1-18-33-25(17-38-18)22-6-4-5-20(11-22)16-37-28-12-23-24(13-27(28)36-3)32-15-26-29(23)30(34-35(26)2)21-9-7-19(14-31)8-10-21/h4-13,15,17H,16H2,1-3H3
InChIKeyTZVSPCXNAFDMPK-UHFFFAOYSA-N
XLogP6.68
TPSA85.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.61
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[7-methoxy-3-methyl-8-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methoxy]pyrazolo[3,4-c]quinolin-1-yl]benzonitrile?
The IUPAC name of 4-[7-methoxy-3-methyl-8-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methoxy]pyrazolo[3,4-c]quinolin-1-yl]benzonitrile (CID 56591826) is 4-[7-methoxy-3-methyl-8-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methoxy]pyrazolo[3,4-c]quinolin-1-yl]benzonitrile.
What is the SMILES notation for 4-[7-methoxy-3-methyl-8-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methoxy]pyrazolo[3,4-c]quinolin-1-yl]benzonitrile?
The canonical SMILES for 4-[7-methoxy-3-methyl-8-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methoxy]pyrazolo[3,4-c]quinolin-1-yl]benzonitrile is COc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1OCc1cccc(-c2csc(C)n2)c1.
What is the InChIKey of 4-[7-methoxy-3-methyl-8-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methoxy]pyrazolo[3,4-c]quinolin-1-yl]benzonitrile?
The InChIKey is TZVSPCXNAFDMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N5O2S/c1-18-33-25(17-38-18)22-6-4-5-20(11-22)16-37-28-12-23-24(13-27(28)36-3)32-15-26-29(23)30(34-35(26)2)21-9-7-19(14-31)8-10-21/h4-13,15,17H,16H2,1-3H3.
What are the key properties of 4-[7-methoxy-3-methyl-8-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methoxy]pyrazolo[3,4-c]quinolin-1-yl]benzonitrile?
4-[7-methoxy-3-methyl-8-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methoxy]pyrazolo[3,4-c]quinolin-1-yl]benzonitrile has a molecular weight of 517.61 g/mol, XLogP of 6.68, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-methoxy-3-methyl-8-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methoxy]pyrazolo[3,4-c]quinolin-1-yl]benzonitrile is sourced from PubChem (CID 56591826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).