6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-(5,6-dihydroxyhexyl)-N-methylpyridine-3-carboxamide

C26H33N5O3 — CID 134274918

IUPAC6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-(5,6-dihydroxyhexyl)-N-methylpyridine-3-carboxamide
SMILESCN(CCCCC(O)CO)C(=O)c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1
InChIInChI=1S/C26H33N5O3/c1-30(15-7-4-10-25(33)20-32)26(34)21-11-12-24(29-16-21)19-31(17-22-8-2-5-13-27-22)18-23-9-3-6-14-28-23/h2-3,5-6,8-9,11-14,16,25,32-33H,4,7,10,15,17-20H2,1H3
InChIKeyZCDHNAROLYBRMN-UHFFFAOYSA-N
MW463.58 g/mol
LogP2.67
Rot. Bonds13

About 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-(5,6-dihydroxyhexyl)-N-methylpyridine-3-carboxamide

6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-(5,6-dihydroxyhexyl)-N-methylpyridine-3-carboxamide (PubChem CID 134274918) has the molecular formula C26H33N5O3 and a molecular weight of 463.58 g/mol. Its IUPAC name is 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-(5,6-dihydroxyhexyl)-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-(5,6-dihydroxyhexyl)-N-methylpyridine-3-carboxamide
PubChem CID134274918
Molecular FormulaC26H33N5O3
Molecular Weight463.58 g/mol
Exact Mass463.26
IUPAC Name6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-(5,6-dihydroxyhexyl)-N-methylpyridine-3-carboxamide
SMILESCN(CCCCC(O)CO)C(=O)c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1
InChIInChI=1S/C26H33N5O3/c1-30(15-7-4-10-25(33)20-32)26(34)21-11-12-24(29-16-21)19-31(17-22-8-2-5-13-27-22)18-23-9-3-6-14-28-23/h2-3,5-6,8-9,11-14,16,25,32-33H,4,7,10,15,17-20H2,1H3
InChIKeyZCDHNAROLYBRMN-UHFFFAOYSA-N
XLogP2.67
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-(5,6-dihydroxyhexyl)-N-methylpyridine-3-carboxamide?
The IUPAC name of 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-(5,6-dihydroxyhexyl)-N-methylpyridine-3-carboxamide (CID 134274918) is 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-(5,6-dihydroxyhexyl)-N-methylpyridine-3-carboxamide.
What is the SMILES notation for 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-(5,6-dihydroxyhexyl)-N-methylpyridine-3-carboxamide?
The canonical SMILES for 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-(5,6-dihydroxyhexyl)-N-methylpyridine-3-carboxamide is CN(CCCCC(O)CO)C(=O)c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.
What is the InChIKey of 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-(5,6-dihydroxyhexyl)-N-methylpyridine-3-carboxamide?
The InChIKey is ZCDHNAROLYBRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O3/c1-30(15-7-4-10-25(33)20-32)26(34)21-11-12-24(29-16-21)19-31(17-22-8-2-5-13-27-22)18-23-9-3-6-14-28-23/h2-3,5-6,8-9,11-14,16,25,32-33H,4,7,10,15,17-20H2,1H3.
What are the key properties of 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-(5,6-dihydroxyhexyl)-N-methylpyridine-3-carboxamide?
6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-(5,6-dihydroxyhexyl)-N-methylpyridine-3-carboxamide has a molecular weight of 463.58 g/mol, XLogP of 2.67, 13 rotatable bonds, 2 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-(5,6-dihydroxyhexyl)-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 134274918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).