4-[6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-2-yl]benzonitrile

C27H26N4O3 — CID 71717085

IUPAC4-[6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-2-yl]benzonitrile
SMILESCOc1cc(N2Cc3ccc(-c4ccc(C#N)cc4)nc3C2=O)ccc1OCCN1CCCC1
InChIInChI=1S/C27H26N4O3/c1-33-25-16-22(9-11-24(25)34-15-14-30-12-2-3-13-30)31-18-21-8-10-23(29-26(21)27(31)32)20-6-4-19(17-28)5-7-20/h4-11,16H,2-3,12-15,18H2,1H3
InChIKeyZDQFIIDVKMVKFF-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.26
Rot. Bonds7

About 4-[6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-2-yl]benzonitrile

4-[6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-2-yl]benzonitrile (PubChem CID 71717085) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is 4-[6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-2-yl]benzonitrile
PubChem CID71717085
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name4-[6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-2-yl]benzonitrile
SMILESCOc1cc(N2Cc3ccc(-c4ccc(C#N)cc4)nc3C2=O)ccc1OCCN1CCCC1
InChIInChI=1S/C27H26N4O3/c1-33-25-16-22(9-11-24(25)34-15-14-30-12-2-3-13-30)31-18-21-8-10-23(29-26(21)27(31)32)20-6-4-19(17-28)5-7-20/h4-11,16H,2-3,12-15,18H2,1H3
InChIKeyZDQFIIDVKMVKFF-UHFFFAOYSA-N
XLogP4.26
TPSA78.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-2-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The IUPAC name of 4-[6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-2-yl]benzonitrile (CID 71717085) is 4-[6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-2-yl]benzonitrile.
What is the SMILES notation for 4-[6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The canonical SMILES for 4-[6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-2-yl]benzonitrile is COc1cc(N2Cc3ccc(-c4ccc(C#N)cc4)nc3C2=O)ccc1OCCN1CCCC1.
What is the InChIKey of 4-[6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The InChIKey is ZDQFIIDVKMVKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-33-25-16-22(9-11-24(25)34-15-14-30-12-2-3-13-30)31-18-21-8-10-23(29-26(21)27(31)32)20-6-4-19(17-28)5-7-20/h4-11,16H,2-3,12-15,18H2,1H3.
What are the key properties of 4-[6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
4-[6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-2-yl]benzonitrile has a molecular weight of 454.53 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-2-yl]benzonitrile is sourced from PubChem (CID 71717085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).