6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl(2,3,4,6-tetrahydroxyhexyl)amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide

C34H40N6O6 — CID 142289336

About 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl(2,3,4,6-tetrahydroxyhexyl)amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide

6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl(2,3,4,6-tetrahydroxyhexyl)amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide (PubChem CID 142289336) has the molecular formula C34H40N6O6 and a molecular weight of 628.73 g/mol. Its IUPAC name is 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl(2,3,4,6-tetrahydroxyhexyl)amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl(2,3,4,6-tetrahydroxyhexyl)amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide
• PubChem CID: 142289336
• Molecular Formula: C34H40N6O6
• Molecular Weight: 628.73 g/mol
• Exact Mass: 628.30
• IUPAC Name: 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl(2,3,4,6-tetrahydroxyhexyl)amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide
• SMILES: CN(CC(O)C(O)C(O)CCO)C(=O)Cc1ccc(NC(=O)c2ccc(CN(Cc3ccccn3)Cc3ccccn3)nc2)cc1
• InChI: InChI=1S/C34H40N6O6/c1-39(23-31(43)33(45)30(42)14-17-41)32(44)18-24-8-11-26(12-9-24)38-34(46)25-10-13-29(37-19-25)22-40(20-27-6-2-4-15-35-27)21-28-7-3-5-16-36-28/h2-13,15-16,19,30-31,33,41-43,45H,14,17-18,20-23H2,1H3,(H,38,46)
• InChIKey: OEPUMBDJKMFPEL-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 172.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.73
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl(2,3,4,6-tetrahydroxyhexyl)amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide?

The IUPAC name of 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl(2,3,4,6-tetrahydroxyhexyl)amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide (CID 142289336) is 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl(2,3,4,6-tetrahydroxyhexyl)amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide.

What is the SMILES notation for 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl(2,3,4,6-tetrahydroxyhexyl)amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide?

The canonical SMILES for 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl(2,3,4,6-tetrahydroxyhexyl)amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide is CN(CC(O)C(O)C(O)CCO)C(=O)Cc1ccc(NC(=O)c2ccc(CN(Cc3ccccn3)Cc3ccccn3)nc2)cc1.

What is the InChIKey of 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl(2,3,4,6-tetrahydroxyhexyl)amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide?

The InChIKey is OEPUMBDJKMFPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N6O6/c1-39(23-31(43)33(45)30(42)14-17-41)32(44)18-24-8-11-26(12-9-24)38-34(46)25-10-13-29(37-19-25)22-40(20-27-6-2-4-15-35-27)21-28-7-3-5-16-36-28/h2-13,15-16,19,30-31,33,41-43,45H,14,17-18,20-23H2,1H3,(H,38,46).

What are the key properties of 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl(2,3,4,6-tetrahydroxyhexyl)amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide?

6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl(2,3,4,6-tetrahydroxyhexyl)amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide has a molecular weight of 628.73 g/mol, XLogP of 1.79, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl(2,3,4,6-tetrahydroxyhexyl)amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 142289336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).