4-[5-[3-methanimidoyl-4-(methylamino)phenyl]-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]-3-methylbenzonitrile

C29H30N6 — CID 170388346

About 4-[5-[3-methanimidoyl-4-(methylamino)phenyl]-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]-3-methylbenzonitrile

4-[5-[3-methanimidoyl-4-(methylamino)phenyl]-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]-3-methylbenzonitrile (PubChem CID 170388346) has the molecular formula C29H30N6 and a molecular weight of 462.60 g/mol. Its IUPAC name is 4-[5-[3-methanimidoyl-4-(methylamino)phenyl]-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]-3-methylbenzonitrile.

Molecular Properties

• Compound Name: 4-[5-[3-methanimidoyl-4-(methylamino)phenyl]-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]-3-methylbenzonitrile
• PubChem CID: 170388346
• Molecular Formula: C29H30N6
• Molecular Weight: 462.60 g/mol
• Exact Mass: 462.25
• IUPAC Name: 4-[5-[3-methanimidoyl-4-(methylamino)phenyl]-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]-3-methylbenzonitrile
• SMILES: [H]/N=C/c1cc(-c2ncc3c(ccn3CC3CCNCC3)c2-c2ccc(C#N)cc2C)ccc1NC
• InChI: InChI=1S/C29H30N6/c1-19-13-21(15-30)3-5-24(19)28-25-9-12-35(18-20-7-10-33-11-8-20)27(25)17-34-29(28)22-4-6-26(32-2)23(14-22)16-31/h3-6,9,12-14,16-17,20,31-33H,7-8,10-11,18H2,1-2H3/b31-16+
• InChIKey: UKQSXCYIYBPAIB-WCMJOSRZSA-N
• XLogP: 5.59
• TPSA: 89.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.60
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-methanimidoyl-4-(methylamino)phenyl]-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]-3-methylbenzonitrile?

The IUPAC name of 4-[5-[3-methanimidoyl-4-(methylamino)phenyl]-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]-3-methylbenzonitrile (CID 170388346) is 4-[5-[3-methanimidoyl-4-(methylamino)phenyl]-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]-3-methylbenzonitrile.

What is the SMILES notation for 4-[5-[3-methanimidoyl-4-(methylamino)phenyl]-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]-3-methylbenzonitrile?

The canonical SMILES for 4-[5-[3-methanimidoyl-4-(methylamino)phenyl]-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]-3-methylbenzonitrile is [H]/N=C/c1cc(-c2ncc3c(ccn3CC3CCNCC3)c2-c2ccc(C#N)cc2C)ccc1NC.

What is the InChIKey of 4-[5-[3-methanimidoyl-4-(methylamino)phenyl]-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]-3-methylbenzonitrile?

The InChIKey is UKQSXCYIYBPAIB-WCMJOSRZSA-N. The full InChI is InChI=1S/C29H30N6/c1-19-13-21(15-30)3-5-24(19)28-25-9-12-35(18-20-7-10-33-11-8-20)27(25)17-34-29(28)22-4-6-26(32-2)23(14-22)16-31/h3-6,9,12-14,16-17,20,31-33H,7-8,10-11,18H2,1-2H3/b31-16+.

What are the key properties of 4-[5-[3-methanimidoyl-4-(methylamino)phenyl]-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]-3-methylbenzonitrile?

4-[5-[3-methanimidoyl-4-(methylamino)phenyl]-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]-3-methylbenzonitrile has a molecular weight of 462.60 g/mol, XLogP of 5.59, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[3-methanimidoyl-4-(methylamino)phenyl]-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]-3-methylbenzonitrile is sourced from PubChem (CID 170388346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).