N-[[3-(aminomethyl)phenyl]methyl]-2-(1,3-benzodioxol-5-yl)-3-(benzylamino)imidazo[1,2-a]pyridine-8-carboxamide

C30H27N5O3 — CID 23963571

About N-[[3-(aminomethyl)phenyl]methyl]-2-(1,3-benzodioxol-5-yl)-3-(benzylamino)imidazo[1,2-a]pyridine-8-carboxamide

N-[[3-(aminomethyl)phenyl]methyl]-2-(1,3-benzodioxol-5-yl)-3-(benzylamino)imidazo[1,2-a]pyridine-8-carboxamide (PubChem CID 23963571) has the molecular formula C30H27N5O3 and a molecular weight of 505.58 g/mol. Its IUPAC name is N-[[3-(aminomethyl)phenyl]methyl]-2-(1,3-benzodioxol-5-yl)-3-(benzylamino)imidazo[1,2-a]pyridine-8-carboxamide.

Molecular Properties

• Compound Name: N-[[3-(aminomethyl)phenyl]methyl]-2-(1,3-benzodioxol-5-yl)-3-(benzylamino)imidazo[1,2-a]pyridine-8-carboxamide
• PubChem CID: 23963571
• Molecular Formula: C30H27N5O3
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.21
• IUPAC Name: N-[[3-(aminomethyl)phenyl]methyl]-2-(1,3-benzodioxol-5-yl)-3-(benzylamino)imidazo[1,2-a]pyridine-8-carboxamide
• SMILES: NCc1cccc(CNC(=O)c2cccn3c(NCc4ccccc4)c(-c4ccc5c(c4)OCO5)nc23)c1
• InChI: InChI=1S/C30H27N5O3/c31-16-21-8-4-9-22(14-21)18-33-30(36)24-10-5-13-35-28(24)34-27(23-11-12-25-26(15-23)38-19-37-25)29(35)32-17-20-6-2-1-3-7-20/h1-15,32H,16-19,31H2,(H,33,36)
• InChIKey: WXKUMJTVEGNPNZ-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 102.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-2-(1,3-benzodioxol-5-yl)-3-(benzylamino)imidazo[1,2-a]pyridine-8-carboxamide?

The IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-2-(1,3-benzodioxol-5-yl)-3-(benzylamino)imidazo[1,2-a]pyridine-8-carboxamide (CID 23963571) is N-[[3-(aminomethyl)phenyl]methyl]-2-(1,3-benzodioxol-5-yl)-3-(benzylamino)imidazo[1,2-a]pyridine-8-carboxamide.

What is the SMILES notation for N-[[3-(aminomethyl)phenyl]methyl]-2-(1,3-benzodioxol-5-yl)-3-(benzylamino)imidazo[1,2-a]pyridine-8-carboxamide?

The canonical SMILES for N-[[3-(aminomethyl)phenyl]methyl]-2-(1,3-benzodioxol-5-yl)-3-(benzylamino)imidazo[1,2-a]pyridine-8-carboxamide is NCc1cccc(CNC(=O)c2cccn3c(NCc4ccccc4)c(-c4ccc5c(c4)OCO5)nc23)c1.

What is the InChIKey of N-[[3-(aminomethyl)phenyl]methyl]-2-(1,3-benzodioxol-5-yl)-3-(benzylamino)imidazo[1,2-a]pyridine-8-carboxamide?

The InChIKey is WXKUMJTVEGNPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O3/c31-16-21-8-4-9-22(14-21)18-33-30(36)24-10-5-13-35-28(24)34-27(23-11-12-25-26(15-23)38-19-37-25)29(35)32-17-20-6-2-1-3-7-20/h1-15,32H,16-19,31H2,(H,33,36).

What are the key properties of N-[[3-(aminomethyl)phenyl]methyl]-2-(1,3-benzodioxol-5-yl)-3-(benzylamino)imidazo[1,2-a]pyridine-8-carboxamide?

N-[[3-(aminomethyl)phenyl]methyl]-2-(1,3-benzodioxol-5-yl)-3-(benzylamino)imidazo[1,2-a]pyridine-8-carboxamide has a molecular weight of 505.58 g/mol, XLogP of 4.73, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(aminomethyl)phenyl]methyl]-2-(1,3-benzodioxol-5-yl)-3-(benzylamino)imidazo[1,2-a]pyridine-8-carboxamide is sourced from PubChem (CID 23963571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).