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

C28H25N5O2 — CID 56591729

IUPAC4-[8-[[3-(dimethylamino)phenyl]methoxy]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile
SMILESCOc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1OCc1cccc(N(C)C)c1
InChIInChI=1S/C28H25N5O2/c1-32(2)21-7-5-6-19(12-21)17-35-26-13-22-23(14-25(26)34-4)30-16-24-27(22)28(31-33(24)3)20-10-8-18(15-29)9-11-20/h5-14,16H,17H2,1-4H3
InChIKeySHMJQQCGQSCORE-UHFFFAOYSA-N
MW463.54 g/mol
LogP5.31
Rot. Bonds6

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

4-[8-[[3-(dimethylamino)phenyl]methoxy]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile (PubChem CID 56591729) has the molecular formula C28H25N5O2 and a molecular weight of 463.54 g/mol. Its IUPAC name is 4-[8-[[3-(dimethylamino)phenyl]methoxy]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[8-[[3-(dimethylamino)phenyl]methoxy]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile
PubChem CID56591729
Molecular FormulaC28H25N5O2
Molecular Weight463.54 g/mol
Exact Mass463.20
IUPAC Name4-[8-[[3-(dimethylamino)phenyl]methoxy]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile
SMILESCOc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1OCc1cccc(N(C)C)c1
InChIInChI=1S/C28H25N5O2/c1-32(2)21-7-5-6-19(12-21)17-35-26-13-22-23(14-25(26)34-4)30-16-24-27(22)28(31-33(24)3)20-10-8-18(15-29)9-11-20/h5-14,16H,17H2,1-4H3
InChIKeySHMJQQCGQSCORE-UHFFFAOYSA-N
XLogP5.31
TPSA76.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.54
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[[3-(dimethylamino)phenyl]methoxy]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile?
The IUPAC name of 4-[8-[[3-(dimethylamino)phenyl]methoxy]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile (CID 56591729) is 4-[8-[[3-(dimethylamino)phenyl]methoxy]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile.
What is the SMILES notation for 4-[8-[[3-(dimethylamino)phenyl]methoxy]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile?
The canonical SMILES for 4-[8-[[3-(dimethylamino)phenyl]methoxy]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile is COc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1OCc1cccc(N(C)C)c1.
What is the InChIKey of 4-[8-[[3-(dimethylamino)phenyl]methoxy]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile?
The InChIKey is SHMJQQCGQSCORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O2/c1-32(2)21-7-5-6-19(12-21)17-35-26-13-22-23(14-25(26)34-4)30-16-24-27(22)28(31-33(24)3)20-10-8-18(15-29)9-11-20/h5-14,16H,17H2,1-4H3.
What are the key properties of 4-[8-[[3-(dimethylamino)phenyl]methoxy]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile?
4-[8-[[3-(dimethylamino)phenyl]methoxy]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile has a molecular weight of 463.54 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[[3-(dimethylamino)phenyl]methoxy]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile is sourced from PubChem (CID 56591729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).