6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide

C₃₄H₄₀N₆O₇ — CID 156579234

About 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide

6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide (PubChem CID 156579234) has the molecular formula C₃₄H₄₀N₆O₇ and a molecular weight of 644.73 g/mol. Its IUPAC name is 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide
• PubChem CID: 156579234
• Molecular Formula: C₃₄H₄₀N₆O₇
• Molecular Weight: 644.73 g/mol
• Exact Mass: 644.30
• IUPAC Name: 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide
• SMILES: CN(CC(O)C(O)C(O)C(O)CO)C(=O)Cc1ccc(NC(=O)c2ccc(CN(Cc3ccccn3)Cc3ccccn3)nc2)cc1
• InChI: InChI=1S/C34H40N6O7/c1-39(21-29(42)32(45)33(46)30(43)22-41)31(44)16-23-8-11-25(12-9-23)38-34(47)24-10-13-28(37-17-24)20-40(18-26-6-2-4-14-35-26)19-27-7-3-5-15-36-27/h2-15,17,29-30,32-33,41-43,45-46H,16,18-22H2,1H3,(H,38,47)
• InChIKey: HZSFXQXDCSOYDL-UHFFFAOYSA-N
• XLogP: 0.76
• TPSA: 192.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	644.73
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide?

The IUPAC name of 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide (CID 156579234) is 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide.

What is the SMILES notation for 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide?

The canonical SMILES for 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide is CN(CC(O)C(O)C(O)C(O)CO)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(2,3,4,5,6-pentahydroxyhexyl)amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide?

The InChIKey is HZSFXQXDCSOYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N6O7/c1-39(21-29(42)32(45)33(46)30(43)22-41)31(44)16-23-8-11-25(12-9-23)38-34(47)24-10-13-28(37-17-24)20-40(18-26-6-2-4-14-35-26)19-27-7-3-5-15-36-27/h2-15,17,29-30,32-33,41-43,45-46H,16,18-22H2,1H3,(H,38,47).

What are the key properties of 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide?

6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide has a molecular weight of 644.73 g/mol, XLogP of 0.76, 16 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 156579234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156579234 — identifiers, structure, computed properties (public domain)

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