4-[7-(4-isocyanophenyl)-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-c]pyridin-6-yl]-2-methanimidoyl-N-methylaniline

C28H29N7 — CID 161266083

About 4-[7-(4-isocyanophenyl)-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-c]pyridin-6-yl]-2-methanimidoyl-N-methylaniline

4-[7-(4-isocyanophenyl)-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-c]pyridin-6-yl]-2-methanimidoyl-N-methylaniline (PubChem CID 161266083) has the molecular formula C28H29N7 and a molecular weight of 463.59 g/mol. Its IUPAC name is 4-[7-(4-isocyanophenyl)-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-c]pyridin-6-yl]-2-methanimidoyl-N-methylaniline.

Molecular Properties

• Compound Name: 4-[7-(4-isocyanophenyl)-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-c]pyridin-6-yl]-2-methanimidoyl-N-methylaniline
• PubChem CID: 161266083
• Molecular Formula: C28H29N7
• Molecular Weight: 463.59 g/mol
• Exact Mass: 463.25
• IUPAC Name: 4-[7-(4-isocyanophenyl)-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-c]pyridin-6-yl]-2-methanimidoyl-N-methylaniline
• SMILES: [H]/N=C/c1cc(-c2ncc3c(ncn3CC3CCN(C)CC3)c2-c2ccc([N+]#[C-])cc2)ccc1NC
• InChI: InChI=1S/C28H29N7/c1-30-23-7-4-20(5-8-23)26-27(21-6-9-24(31-2)22(14-21)15-29)32-16-25-28(26)33-18-35(25)17-19-10-12-34(3)13-11-19/h4-9,14-16,18-19,29,31H,10-13,17H2,2-3H3/b29-15+
• InChIKey: VDEXZWIZBXSVOO-WKULSOCRSA-N
• XLogP: 5.70
• TPSA: 74.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.59
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[7-(4-isocyanophenyl)-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-c]pyridin-6-yl]-2-methanimidoyl-N-methylaniline?

The IUPAC name of 4-[7-(4-isocyanophenyl)-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-c]pyridin-6-yl]-2-methanimidoyl-N-methylaniline (CID 161266083) is 4-[7-(4-isocyanophenyl)-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-c]pyridin-6-yl]-2-methanimidoyl-N-methylaniline.

What is the SMILES notation for 4-[7-(4-isocyanophenyl)-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-c]pyridin-6-yl]-2-methanimidoyl-N-methylaniline?

The canonical SMILES for 4-[7-(4-isocyanophenyl)-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-c]pyridin-6-yl]-2-methanimidoyl-N-methylaniline is [H]/N=C/c1cc(-c2ncc3c(ncn3CC3CCN(C)CC3)c2-c2ccc([N+]#[C-])cc2)ccc1NC.

What is the InChIKey of 4-[7-(4-isocyanophenyl)-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-c]pyridin-6-yl]-2-methanimidoyl-N-methylaniline?

The InChIKey is VDEXZWIZBXSVOO-WKULSOCRSA-N. The full InChI is InChI=1S/C28H29N7/c1-30-23-7-4-20(5-8-23)26-27(21-6-9-24(31-2)22(14-21)15-29)32-16-25-28(26)33-18-35(25)17-19-10-12-34(3)13-11-19/h4-9,14-16,18-19,29,31H,10-13,17H2,2-3H3/b29-15+.

What are the key properties of 4-[7-(4-isocyanophenyl)-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-c]pyridin-6-yl]-2-methanimidoyl-N-methylaniline?

4-[7-(4-isocyanophenyl)-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-c]pyridin-6-yl]-2-methanimidoyl-N-methylaniline has a molecular weight of 463.59 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-(4-isocyanophenyl)-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-c]pyridin-6-yl]-2-methanimidoyl-N-methylaniline is sourced from PubChem (CID 161266083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).