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

C28H21N7O2 — CID 56591534

IUPAC4-[7-methoxy-3-methyl-8-[[4-(1,2,4-triazol-1-yl)phenyl]methoxy]pyrazolo[3,4-c]quinolin-1-yl]benzonitrile
SMILESCOc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1OCc1ccc(-n2cncn2)cc1
InChIInChI=1S/C28H21N7O2/c1-34-24-14-31-23-12-25(36-2)26(37-15-19-5-9-21(10-6-19)35-17-30-16-32-35)11-22(23)27(24)28(33-34)20-7-3-18(13-29)4-8-20/h3-12,14,16-17H,15H2,1-2H3
InChIKeyVBGXVJPXVZNYDS-UHFFFAOYSA-N
MW487.52 g/mol
LogP4.83
Rot. Bonds6

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

4-[7-methoxy-3-methyl-8-[[4-(1,2,4-triazol-1-yl)phenyl]methoxy]pyrazolo[3,4-c]quinolin-1-yl]benzonitrile (PubChem CID 56591534) has the molecular formula C28H21N7O2 and a molecular weight of 487.52 g/mol. Its IUPAC name is 4-[7-methoxy-3-methyl-8-[[4-(1,2,4-triazol-1-yl)phenyl]methoxy]pyrazolo[3,4-c]quinolin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[7-methoxy-3-methyl-8-[[4-(1,2,4-triazol-1-yl)phenyl]methoxy]pyrazolo[3,4-c]quinolin-1-yl]benzonitrile
PubChem CID56591534
Molecular FormulaC28H21N7O2
Molecular Weight487.52 g/mol
Exact Mass487.18
IUPAC Name4-[7-methoxy-3-methyl-8-[[4-(1,2,4-triazol-1-yl)phenyl]methoxy]pyrazolo[3,4-c]quinolin-1-yl]benzonitrile
SMILESCOc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1OCc1ccc(-n2cncn2)cc1
InChIInChI=1S/C28H21N7O2/c1-34-24-14-31-23-12-25(36-2)26(37-15-19-5-9-21(10-6-19)35-17-30-16-32-35)11-22(23)27(24)28(33-34)20-7-3-18(13-29)4-8-20/h3-12,14,16-17H,15H2,1-2H3
InChIKeyVBGXVJPXVZNYDS-UHFFFAOYSA-N
XLogP4.83
TPSA103.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.52
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[7-methoxy-3-methyl-8-[[4-(1,2,4-triazol-1-yl)phenyl]methoxy]pyrazolo[3,4-c]quinolin-1-yl]benzonitrile?
The IUPAC name of 4-[7-methoxy-3-methyl-8-[[4-(1,2,4-triazol-1-yl)phenyl]methoxy]pyrazolo[3,4-c]quinolin-1-yl]benzonitrile (CID 56591534) is 4-[7-methoxy-3-methyl-8-[[4-(1,2,4-triazol-1-yl)phenyl]methoxy]pyrazolo[3,4-c]quinolin-1-yl]benzonitrile.
What is the SMILES notation for 4-[7-methoxy-3-methyl-8-[[4-(1,2,4-triazol-1-yl)phenyl]methoxy]pyrazolo[3,4-c]quinolin-1-yl]benzonitrile?
The canonical SMILES for 4-[7-methoxy-3-methyl-8-[[4-(1,2,4-triazol-1-yl)phenyl]methoxy]pyrazolo[3,4-c]quinolin-1-yl]benzonitrile is COc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1OCc1ccc(-n2cncn2)cc1.
What is the InChIKey of 4-[7-methoxy-3-methyl-8-[[4-(1,2,4-triazol-1-yl)phenyl]methoxy]pyrazolo[3,4-c]quinolin-1-yl]benzonitrile?
The InChIKey is VBGXVJPXVZNYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N7O2/c1-34-24-14-31-23-12-25(36-2)26(37-15-19-5-9-21(10-6-19)35-17-30-16-32-35)11-22(23)27(24)28(33-34)20-7-3-18(13-29)4-8-20/h3-12,14,16-17H,15H2,1-2H3.
What are the key properties of 4-[7-methoxy-3-methyl-8-[[4-(1,2,4-triazol-1-yl)phenyl]methoxy]pyrazolo[3,4-c]quinolin-1-yl]benzonitrile?
4-[7-methoxy-3-methyl-8-[[4-(1,2,4-triazol-1-yl)phenyl]methoxy]pyrazolo[3,4-c]quinolin-1-yl]benzonitrile has a molecular weight of 487.52 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-methoxy-3-methyl-8-[[4-(1,2,4-triazol-1-yl)phenyl]methoxy]pyrazolo[3,4-c]quinolin-1-yl]benzonitrile is sourced from PubChem (CID 56591534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).