4-[2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile

C28H31N5O2 — CID 118078575

IUPAC4-[2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile
SMILESCc1c(C(=O)CN2CCCCC2)c2ncc(CC(=O)N3CCCC3)cc2n1-c1ccc(C#N)cc1
InChIInChI=1S/C28H31N5O2/c1-20-27(25(34)19-31-11-3-2-4-12-31)28-24(33(20)23-9-7-21(17-29)8-10-23)15-22(18-30-28)16-26(35)32-13-5-6-14-32/h7-10,15,18H,2-6,11-14,16,19H2,1H3
InChIKeyPGJYCMGNQFQWFK-UHFFFAOYSA-N
MW469.59 g/mol
LogP4.04
Rot. Bonds6

About 4-[2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile

4-[2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile (PubChem CID 118078575) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 4-[2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile
PubChem CID118078575
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC Name4-[2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile
SMILESCc1c(C(=O)CN2CCCCC2)c2ncc(CC(=O)N3CCCC3)cc2n1-c1ccc(C#N)cc1
InChIInChI=1S/C28H31N5O2/c1-20-27(25(34)19-31-11-3-2-4-12-31)28-24(33(20)23-9-7-21(17-29)8-10-23)15-22(18-30-28)16-26(35)32-13-5-6-14-32/h7-10,15,18H,2-6,11-14,16,19H2,1H3
InChIKeyPGJYCMGNQFQWFK-UHFFFAOYSA-N
XLogP4.04
TPSA82.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-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-[2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
The IUPAC name of 4-[2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile (CID 118078575) is 4-[2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile.
What is the SMILES notation for 4-[2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
The canonical SMILES for 4-[2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile is Cc1c(C(=O)CN2CCCCC2)c2ncc(CC(=O)N3CCCC3)cc2n1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
The InChIKey is PGJYCMGNQFQWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2/c1-20-27(25(34)19-31-11-3-2-4-12-31)28-24(33(20)23-9-7-21(17-29)8-10-23)15-22(18-30-28)16-26(35)32-13-5-6-14-32/h7-10,15,18H,2-6,11-14,16,19H2,1H3.
What are the key properties of 4-[2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
4-[2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile has a molecular weight of 469.59 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile is sourced from PubChem (CID 118078575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).