4-[7-methoxy-3-methyl-8-(1H-pyrrolo[2,3-b]pyridin-5-ylmethoxy)pyrazolo[3,4-c]quinolin-1-yl]benzonitrile

C27H20N6O2 — CID 56591533

IUPAC4-[7-methoxy-3-methyl-8-(1H-pyrrolo[2,3-b]pyridin-5-ylmethoxy)pyrazolo[3,4-c]quinolin-1-yl]benzonitrile
SMILESCOc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1OCc1cnc2[nH]ccc2c1
InChIInChI=1S/C27H20N6O2/c1-33-22-14-30-21-11-23(34-2)24(35-15-17-9-19-7-8-29-27(19)31-13-17)10-20(21)25(22)26(32-33)18-5-3-16(12-28)4-6-18/h3-11,13-14H,15H2,1-2H3,(H,29,31)
InChIKeyFDQGGZCJWVRVIR-UHFFFAOYSA-N
MW460.50 g/mol
LogP5.12
Rot. Bonds5

About 4-[7-methoxy-3-methyl-8-(1H-pyrrolo[2,3-b]pyridin-5-ylmethoxy)pyrazolo[3,4-c]quinolin-1-yl]benzonitrile

4-[7-methoxy-3-methyl-8-(1H-pyrrolo[2,3-b]pyridin-5-ylmethoxy)pyrazolo[3,4-c]quinolin-1-yl]benzonitrile (PubChem CID 56591533) has the molecular formula C27H20N6O2 and a molecular weight of 460.50 g/mol. Its IUPAC name is 4-[7-methoxy-3-methyl-8-(1H-pyrrolo[2,3-b]pyridin-5-ylmethoxy)pyrazolo[3,4-c]quinolin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[7-methoxy-3-methyl-8-(1H-pyrrolo[2,3-b]pyridin-5-ylmethoxy)pyrazolo[3,4-c]quinolin-1-yl]benzonitrile
PubChem CID56591533
Molecular FormulaC27H20N6O2
Molecular Weight460.50 g/mol
Exact Mass460.16
IUPAC Name4-[7-methoxy-3-methyl-8-(1H-pyrrolo[2,3-b]pyridin-5-ylmethoxy)pyrazolo[3,4-c]quinolin-1-yl]benzonitrile
SMILESCOc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1OCc1cnc2[nH]ccc2c1
InChIInChI=1S/C27H20N6O2/c1-33-22-14-30-21-11-23(34-2)24(35-15-17-9-19-7-8-29-27(19)31-13-17)10-20(21)25(22)26(32-33)18-5-3-16(12-28)4-6-18/h3-11,13-14H,15H2,1-2H3,(H,29,31)
InChIKeyFDQGGZCJWVRVIR-UHFFFAOYSA-N
XLogP5.12
TPSA101.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.50
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[7-methoxy-3-methyl-8-(1H-pyrrolo[2,3-b]pyridin-5-ylmethoxy)pyrazolo[3,4-c]quinolin-1-yl]benzonitrile?
The IUPAC name of 4-[7-methoxy-3-methyl-8-(1H-pyrrolo[2,3-b]pyridin-5-ylmethoxy)pyrazolo[3,4-c]quinolin-1-yl]benzonitrile (CID 56591533) is 4-[7-methoxy-3-methyl-8-(1H-pyrrolo[2,3-b]pyridin-5-ylmethoxy)pyrazolo[3,4-c]quinolin-1-yl]benzonitrile.
What is the SMILES notation for 4-[7-methoxy-3-methyl-8-(1H-pyrrolo[2,3-b]pyridin-5-ylmethoxy)pyrazolo[3,4-c]quinolin-1-yl]benzonitrile?
The canonical SMILES for 4-[7-methoxy-3-methyl-8-(1H-pyrrolo[2,3-b]pyridin-5-ylmethoxy)pyrazolo[3,4-c]quinolin-1-yl]benzonitrile is COc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1OCc1cnc2[nH]ccc2c1.
What is the InChIKey of 4-[7-methoxy-3-methyl-8-(1H-pyrrolo[2,3-b]pyridin-5-ylmethoxy)pyrazolo[3,4-c]quinolin-1-yl]benzonitrile?
The InChIKey is FDQGGZCJWVRVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N6O2/c1-33-22-14-30-21-11-23(34-2)24(35-15-17-9-19-7-8-29-27(19)31-13-17)10-20(21)25(22)26(32-33)18-5-3-16(12-28)4-6-18/h3-11,13-14H,15H2,1-2H3,(H,29,31).
What are the key properties of 4-[7-methoxy-3-methyl-8-(1H-pyrrolo[2,3-b]pyridin-5-ylmethoxy)pyrazolo[3,4-c]quinolin-1-yl]benzonitrile?
4-[7-methoxy-3-methyl-8-(1H-pyrrolo[2,3-b]pyridin-5-ylmethoxy)pyrazolo[3,4-c]quinolin-1-yl]benzonitrile has a molecular weight of 460.50 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-methoxy-3-methyl-8-(1H-pyrrolo[2,3-b]pyridin-5-ylmethoxy)pyrazolo[3,4-c]quinolin-1-yl]benzonitrile is sourced from PubChem (CID 56591533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).