4-[8-[[3-(aminomethyl)phenyl]methoxy]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile

C27H23N5O2 — CID 56591535

IUPAC4-[8-[[3-(aminomethyl)phenyl]methoxy]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile
SMILESCOc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1OCc1cccc(CN)c1
InChIInChI=1S/C27H23N5O2/c1-32-23-15-30-22-12-24(33-2)25(34-16-19-5-3-4-18(10-19)14-29)11-21(22)26(23)27(31-32)20-8-6-17(13-28)7-9-20/h3-12,15H,14,16,29H2,1-2H3
InChIKeyBJBLNPIEOSLSLT-UHFFFAOYSA-N
MW449.51 g/mol
LogP4.71
Rot. Bonds6

About 4-[8-[[3-(aminomethyl)phenyl]methoxy]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile

4-[8-[[3-(aminomethyl)phenyl]methoxy]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile (PubChem CID 56591535) has the molecular formula C27H23N5O2 and a molecular weight of 449.51 g/mol. Its IUPAC name is 4-[8-[[3-(aminomethyl)phenyl]methoxy]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[8-[[3-(aminomethyl)phenyl]methoxy]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile
PubChem CID56591535
Molecular FormulaC27H23N5O2
Molecular Weight449.51 g/mol
Exact Mass449.19
IUPAC Name4-[8-[[3-(aminomethyl)phenyl]methoxy]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile
SMILESCOc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1OCc1cccc(CN)c1
InChIInChI=1S/C27H23N5O2/c1-32-23-15-30-22-12-24(33-2)25(34-16-19-5-3-4-18(10-19)14-29)11-21(22)26(23)27(31-32)20-8-6-17(13-28)7-9-20/h3-12,15H,14,16,29H2,1-2H3
InChIKeyBJBLNPIEOSLSLT-UHFFFAOYSA-N
XLogP4.71
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[[3-(aminomethyl)phenyl]methoxy]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile?
The IUPAC name of 4-[8-[[3-(aminomethyl)phenyl]methoxy]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile (CID 56591535) is 4-[8-[[3-(aminomethyl)phenyl]methoxy]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile.
What is the SMILES notation for 4-[8-[[3-(aminomethyl)phenyl]methoxy]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile?
The canonical SMILES for 4-[8-[[3-(aminomethyl)phenyl]methoxy]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile is COc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1OCc1cccc(CN)c1.
What is the InChIKey of 4-[8-[[3-(aminomethyl)phenyl]methoxy]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile?
The InChIKey is BJBLNPIEOSLSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O2/c1-32-23-15-30-22-12-24(33-2)25(34-16-19-5-3-4-18(10-19)14-29)11-21(22)26(23)27(31-32)20-8-6-17(13-28)7-9-20/h3-12,15H,14,16,29H2,1-2H3.
What are the key properties of 4-[8-[[3-(aminomethyl)phenyl]methoxy]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile?
4-[8-[[3-(aminomethyl)phenyl]methoxy]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile has a molecular weight of 449.51 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[[3-(aminomethyl)phenyl]methoxy]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile is sourced from PubChem (CID 56591535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).