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

C26H33N5O6 — CID 134274808

IUPAC6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyridine-3-carboxamide
SMILESCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1
InChIInChI=1S/C26H33N5O6/c1-30(16-22(33)24(35)25(36)23(34)17-32)26(37)18-8-9-21(29-12-18)15-31(13-19-6-2-4-10-27-19)14-20-7-3-5-11-28-20/h2-12,22-25,32-36H,13-17H2,1H3/t22-,23+,24+,25+/m0/s1
InChIKeyYDMPBIVRJWWDAB-ZYQDXHPFSA-N
MW511.58 g/mol
LogP-0.42
Rot. Bonds13

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

6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyridine-3-carboxamide (PubChem CID 134274808) has the molecular formula C26H33N5O6 and a molecular weight of 511.58 g/mol. Its IUPAC name is 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyridine-3-carboxamide
PubChem CID134274808
Molecular FormulaC26H33N5O6
Molecular Weight511.58 g/mol
Exact Mass511.24
IUPAC Name6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyridine-3-carboxamide
SMILESCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1
InChIInChI=1S/C26H33N5O6/c1-30(16-22(33)24(35)25(36)23(34)17-32)26(37)18-8-9-21(29-12-18)15-31(13-19-6-2-4-10-27-19)14-20-7-3-5-11-28-20/h2-12,22-25,32-36H,13-17H2,1H3/t22-,23+,24+,25+/m0/s1
InChIKeyYDMPBIVRJWWDAB-ZYQDXHPFSA-N
XLogP-0.42
TPSA163.37 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 5-0.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyridine-3-carboxamide?
The IUPAC name of 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyridine-3-carboxamide (CID 134274808) is 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyridine-3-carboxamide?
The canonical SMILES for 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyridine-3-carboxamide is CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.
What is the InChIKey of 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyridine-3-carboxamide?
The InChIKey is YDMPBIVRJWWDAB-ZYQDXHPFSA-N. The full InChI is InChI=1S/C26H33N5O6/c1-30(16-22(33)24(35)25(36)23(34)17-32)26(37)18-8-9-21(29-12-18)15-31(13-19-6-2-4-10-27-19)14-20-7-3-5-11-28-20/h2-12,22-25,32-36H,13-17H2,1H3/t22-,23+,24+,25+/m0/s1.
What are the key properties of 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyridine-3-carboxamide?
6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyridine-3-carboxamide has a molecular weight of 511.58 g/mol, XLogP of -0.42, 13 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-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyridine-3-carboxamide is sourced from PubChem (CID 134274808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).