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

C27H31N5O — CID 118078497

IUPAC4-[2-methyl-3-(2-piperidin-1-ylacetyl)-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile
SMILESCc1c(C(=O)CN2CCCCC2)c2ncc(CN3CCCC3)cc2n1-c1ccc(C#N)cc1
InChIInChI=1S/C27H31N5O/c1-20-26(25(33)19-31-11-3-2-4-12-31)27-24(32(20)23-9-7-21(16-28)8-10-23)15-22(17-29-27)18-30-13-5-6-14-30/h7-10,15,17H,2-6,11-14,18-19H2,1H3
InChIKeyCELRIEJLNMRBDD-UHFFFAOYSA-N
MW441.58 g/mol
LogP4.47
Rot. Bonds6

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

4-[2-methyl-3-(2-piperidin-1-ylacetyl)-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile (PubChem CID 118078497) has the molecular formula C27H31N5O and a molecular weight of 441.58 g/mol. Its IUPAC name is 4-[2-methyl-3-(2-piperidin-1-ylacetyl)-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-methyl-3-(2-piperidin-1-ylacetyl)-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile
PubChem CID118078497
Molecular FormulaC27H31N5O
Molecular Weight441.58 g/mol
Exact Mass441.25
IUPAC Name4-[2-methyl-3-(2-piperidin-1-ylacetyl)-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile
SMILESCc1c(C(=O)CN2CCCCC2)c2ncc(CN3CCCC3)cc2n1-c1ccc(C#N)cc1
InChIInChI=1S/C27H31N5O/c1-20-26(25(33)19-31-11-3-2-4-12-31)27-24(32(20)23-9-7-21(16-28)8-10-23)15-22(17-29-27)18-30-13-5-6-14-30/h7-10,15,17H,2-6,11-14,18-19H2,1H3
InChIKeyCELRIEJLNMRBDD-UHFFFAOYSA-N
XLogP4.47
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-3-(2-piperidin-1-ylacetyl)-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
The IUPAC name of 4-[2-methyl-3-(2-piperidin-1-ylacetyl)-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile (CID 118078497) is 4-[2-methyl-3-(2-piperidin-1-ylacetyl)-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile.
What is the SMILES notation for 4-[2-methyl-3-(2-piperidin-1-ylacetyl)-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
The canonical SMILES for 4-[2-methyl-3-(2-piperidin-1-ylacetyl)-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile is Cc1c(C(=O)CN2CCCCC2)c2ncc(CN3CCCC3)cc2n1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[2-methyl-3-(2-piperidin-1-ylacetyl)-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
The InChIKey is CELRIEJLNMRBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O/c1-20-26(25(33)19-31-11-3-2-4-12-31)27-24(32(20)23-9-7-21(16-28)8-10-23)15-22(17-29-27)18-30-13-5-6-14-30/h7-10,15,17H,2-6,11-14,18-19H2,1H3.
What are the key properties of 4-[2-methyl-3-(2-piperidin-1-ylacetyl)-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
4-[2-methyl-3-(2-piperidin-1-ylacetyl)-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile has a molecular weight of 441.58 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-3-(2-piperidin-1-ylacetyl)-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile is sourced from PubChem (CID 118078497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).