4-[7-methoxy-3-methyl-8-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]pyrazolo[3,4-c]quinolin-1-yl]benzonitrile

C28H21N7O2 — CID 56591532

IUPAC4-[7-methoxy-3-methyl-8-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]pyrazolo[3,4-c]quinolin-1-yl]benzonitrile
SMILESCOc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1OCc1ccc(-n2cccn2)nc1
InChIInChI=1S/C28H21N7O2/c1-34-23-16-30-22-13-24(36-2)25(37-17-19-6-9-26(31-15-19)35-11-3-10-32-35)12-21(22)27(23)28(33-34)20-7-4-18(14-29)5-8-20/h3-13,15-16H,17H2,1-2H3
InChIKeyJJPKTACGRSGZJZ-UHFFFAOYSA-N
MW487.52 g/mol
LogP4.83
Rot. Bonds6

About 4-[7-methoxy-3-methyl-8-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]pyrazolo[3,4-c]quinolin-1-yl]benzonitrile

4-[7-methoxy-3-methyl-8-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]pyrazolo[3,4-c]quinolin-1-yl]benzonitrile (PubChem CID 56591532) has the molecular formula C28H21N7O2 and a molecular weight of 487.52 g/mol. Its IUPAC name is 4-[7-methoxy-3-methyl-8-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]pyrazolo[3,4-c]quinolin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[7-methoxy-3-methyl-8-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]pyrazolo[3,4-c]quinolin-1-yl]benzonitrile
PubChem CID56591532
Molecular FormulaC28H21N7O2
Molecular Weight487.52 g/mol
Exact Mass487.18
IUPAC Name4-[7-methoxy-3-methyl-8-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]pyrazolo[3,4-c]quinolin-1-yl]benzonitrile
SMILESCOc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1OCc1ccc(-n2cccn2)nc1
InChIInChI=1S/C28H21N7O2/c1-34-23-16-30-22-13-24(36-2)25(37-17-19-6-9-26(31-15-19)35-11-3-10-32-35)12-21(22)27(23)28(33-34)20-7-4-18(14-29)5-8-20/h3-13,15-16H,17H2,1-2H3
InChIKeyJJPKTACGRSGZJZ-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-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]pyrazolo[3,4-c]quinolin-1-yl]benzonitrile?
The IUPAC name of 4-[7-methoxy-3-methyl-8-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]pyrazolo[3,4-c]quinolin-1-yl]benzonitrile (CID 56591532) is 4-[7-methoxy-3-methyl-8-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]pyrazolo[3,4-c]quinolin-1-yl]benzonitrile.
What is the SMILES notation for 4-[7-methoxy-3-methyl-8-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]pyrazolo[3,4-c]quinolin-1-yl]benzonitrile?
The canonical SMILES for 4-[7-methoxy-3-methyl-8-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]pyrazolo[3,4-c]quinolin-1-yl]benzonitrile is COc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1OCc1ccc(-n2cccn2)nc1.
What is the InChIKey of 4-[7-methoxy-3-methyl-8-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]pyrazolo[3,4-c]quinolin-1-yl]benzonitrile?
The InChIKey is JJPKTACGRSGZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N7O2/c1-34-23-16-30-22-13-24(36-2)25(37-17-19-6-9-26(31-15-19)35-11-3-10-32-35)12-21(22)27(23)28(33-34)20-7-4-18(14-29)5-8-20/h3-13,15-16H,17H2,1-2H3.
What are the key properties of 4-[7-methoxy-3-methyl-8-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]pyrazolo[3,4-c]quinolin-1-yl]benzonitrile?
4-[7-methoxy-3-methyl-8-[(6-pyrazol-1-yl-3-pyridinyl)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-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]pyrazolo[3,4-c]quinolin-1-yl]benzonitrile is sourced from PubChem (CID 56591532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).