6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[(2R)-2,3-dihydroxypropyl]pyridine-3-carboxamide

C22H25N5O3 — CID 134274959

IUPAC6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[(2R)-2,3-dihydroxypropyl]pyridine-3-carboxamide
SMILESO=C(NC[C@@H](O)CO)c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1
InChIInChI=1S/C22H25N5O3/c28-16-21(29)12-26-22(30)17-7-8-20(25-11-17)15-27(13-18-5-1-3-9-23-18)14-19-6-2-4-10-24-19/h1-11,21,28-29H,12-16H2,(H,26,30)/t21-/m1/s1
InChIKeyOQGWORQBQWGXDP-OAQYLSRUSA-N
MW407.47 g/mol
LogP1.16
Rot. Bonds10

About 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[(2R)-2,3-dihydroxypropyl]pyridine-3-carboxamide

6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[(2R)-2,3-dihydroxypropyl]pyridine-3-carboxamide (PubChem CID 134274959) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[(2R)-2,3-dihydroxypropyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[(2R)-2,3-dihydroxypropyl]pyridine-3-carboxamide
PubChem CID134274959
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Name6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[(2R)-2,3-dihydroxypropyl]pyridine-3-carboxamide
SMILESO=C(NC[C@@H](O)CO)c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1
InChIInChI=1S/C22H25N5O3/c28-16-21(29)12-26-22(30)17-7-8-20(25-11-17)15-27(13-18-5-1-3-9-23-18)14-19-6-2-4-10-24-19/h1-11,21,28-29H,12-16H2,(H,26,30)/t21-/m1/s1
InChIKeyOQGWORQBQWGXDP-OAQYLSRUSA-N
XLogP1.16
TPSA111.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[(2R)-2,3-dihydroxypropyl]pyridine-3-carboxamide?
The IUPAC name of 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[(2R)-2,3-dihydroxypropyl]pyridine-3-carboxamide (CID 134274959) is 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[(2R)-2,3-dihydroxypropyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[(2R)-2,3-dihydroxypropyl]pyridine-3-carboxamide?
The canonical SMILES for 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[(2R)-2,3-dihydroxypropyl]pyridine-3-carboxamide is O=C(NC[C@@H](O)CO)c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.
What is the InChIKey of 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[(2R)-2,3-dihydroxypropyl]pyridine-3-carboxamide?
The InChIKey is OQGWORQBQWGXDP-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H25N5O3/c28-16-21(29)12-26-22(30)17-7-8-20(25-11-17)15-27(13-18-5-1-3-9-23-18)14-19-6-2-4-10-24-19/h1-11,21,28-29H,12-16H2,(H,26,30)/t21-/m1/s1.
What are the key properties of 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[(2R)-2,3-dihydroxypropyl]pyridine-3-carboxamide?
6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[(2R)-2,3-dihydroxypropyl]pyridine-3-carboxamide has a molecular weight of 407.47 g/mol, XLogP of 1.16, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[(2R)-2,3-dihydroxypropyl]pyridine-3-carboxamide is sourced from PubChem (CID 134274959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).