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

C23H25N5O — CID 140919680

IUPAC4-[6-(aminomethyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile
SMILESCc1c(C(=O)CN2CCCCC2)c2ncc(CN)cc2n1-c1ccc(C#N)cc1
InChIInChI=1S/C23H25N5O/c1-16-22(21(29)15-27-9-3-2-4-10-27)23-20(11-18(13-25)14-26-23)28(16)19-7-5-17(12-24)6-8-19/h5-8,11,14H,2-4,9-10,13,15,25H2,1H3
InChIKeyIJCGAWKMFDUYDI-UHFFFAOYSA-N
MW387.49 g/mol
LogP3.33
Rot. Bonds5

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

4-[6-(aminomethyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile (PubChem CID 140919680) has the molecular formula C23H25N5O and a molecular weight of 387.49 g/mol. Its IUPAC name is 4-[6-(aminomethyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-(aminomethyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile
PubChem CID140919680
Molecular FormulaC23H25N5O
Molecular Weight387.49 g/mol
Exact Mass387.21
IUPAC Name4-[6-(aminomethyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile
SMILESCc1c(C(=O)CN2CCCCC2)c2ncc(CN)cc2n1-c1ccc(C#N)cc1
InChIInChI=1S/C23H25N5O/c1-16-22(21(29)15-27-9-3-2-4-10-27)23-20(11-18(13-25)14-26-23)28(16)19-7-5-17(12-24)6-8-19/h5-8,11,14H,2-4,9-10,13,15,25H2,1H3
InChIKeyIJCGAWKMFDUYDI-UHFFFAOYSA-N
XLogP3.33
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(aminomethyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
The IUPAC name of 4-[6-(aminomethyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile (CID 140919680) is 4-[6-(aminomethyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile.
What is the SMILES notation for 4-[6-(aminomethyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
The canonical SMILES for 4-[6-(aminomethyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile is Cc1c(C(=O)CN2CCCCC2)c2ncc(CN)cc2n1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[6-(aminomethyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
The InChIKey is IJCGAWKMFDUYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O/c1-16-22(21(29)15-27-9-3-2-4-10-27)23-20(11-18(13-25)14-26-23)28(16)19-7-5-17(12-24)6-8-19/h5-8,11,14H,2-4,9-10,13,15,25H2,1H3.
What are the key properties of 4-[6-(aminomethyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
4-[6-(aminomethyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile has a molecular weight of 387.49 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(aminomethyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile is sourced from PubChem (CID 140919680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).