4-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)-2-(1-methoxyethenyl)benzonitrile

C22H18N4O3 — CID 68633674

IUPAC4-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)-2-(1-methoxyethenyl)benzonitrile
SMILESC=C(OC)c1cc(-c2n[nH]c3cnc4cc(OC)c(OC)cc4c23)ccc1C#N
InChIInChI=1S/C22H18N4O3/c1-12(27-2)15-7-13(5-6-14(15)10-23)22-21-16-8-19(28-3)20(29-4)9-17(16)24-11-18(21)25-26-22/h5-9,11H,1H2,2-4H3,(H,25,26)
InChIKeyDARGVDLNPHBBGO-UHFFFAOYSA-N
MW386.41 g/mol
LogP4.28
Rot. Bonds5

About 4-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)-2-(1-methoxyethenyl)benzonitrile

4-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)-2-(1-methoxyethenyl)benzonitrile (PubChem CID 68633674) has the molecular formula C22H18N4O3 and a molecular weight of 386.41 g/mol. Its IUPAC name is 4-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)-2-(1-methoxyethenyl)benzonitrile.

Molecular Properties

Compound Name4-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)-2-(1-methoxyethenyl)benzonitrile
PubChem CID68633674
Molecular FormulaC22H18N4O3
Molecular Weight386.41 g/mol
Exact Mass386.14
IUPAC Name4-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)-2-(1-methoxyethenyl)benzonitrile
SMILESC=C(OC)c1cc(-c2n[nH]c3cnc4cc(OC)c(OC)cc4c23)ccc1C#N
InChIInChI=1S/C22H18N4O3/c1-12(27-2)15-7-13(5-6-14(15)10-23)22-21-16-8-19(28-3)20(29-4)9-17(16)24-11-18(21)25-26-22/h5-9,11H,1H2,2-4H3,(H,25,26)
InChIKeyDARGVDLNPHBBGO-UHFFFAOYSA-N
XLogP4.28
TPSA93.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)-2-(1-methoxyethenyl)benzonitrile?
The IUPAC name of 4-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)-2-(1-methoxyethenyl)benzonitrile (CID 68633674) is 4-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)-2-(1-methoxyethenyl)benzonitrile.
What is the SMILES notation for 4-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)-2-(1-methoxyethenyl)benzonitrile?
The canonical SMILES for 4-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)-2-(1-methoxyethenyl)benzonitrile is C=C(OC)c1cc(-c2n[nH]c3cnc4cc(OC)c(OC)cc4c23)ccc1C#N.
What is the InChIKey of 4-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)-2-(1-methoxyethenyl)benzonitrile?
The InChIKey is DARGVDLNPHBBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3/c1-12(27-2)15-7-13(5-6-14(15)10-23)22-21-16-8-19(28-3)20(29-4)9-17(16)24-11-18(21)25-26-22/h5-9,11H,1H2,2-4H3,(H,25,26).
What are the key properties of 4-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)-2-(1-methoxyethenyl)benzonitrile?
4-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)-2-(1-methoxyethenyl)benzonitrile has a molecular weight of 386.41 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)-2-(1-methoxyethenyl)benzonitrile is sourced from PubChem (CID 68633674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).