6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbaldehyde;[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methanol;ethyl acetate

C42H46N8O4 — CID 158226442

IUPAC6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbaldehyde;[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methanol;ethyl acetate
SMILESCCOC(C)=O.O=Cc1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.OCc1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1
InChIInChI=1S/C19H20N4O.C19H18N4O.C4H8O2/c2*24-15-16-7-8-19(22-11-16)14-23(12-17-5-1-3-9-20-17)13-18-6-2-4-10-21-18;1-3-6-4(2)5/h1-11,24H,12-15H2;1-11,15H,12-14H2;3H2,1-2H3
InChIKeyGDVWOMZCNSKLNY-UHFFFAOYSA-N
MW726.88 g/mol
LogP6.02
Rot. Bonds15

About 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbaldehyde;[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methanol;ethyl acetate

6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbaldehyde;[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methanol;ethyl acetate (PubChem CID 158226442) has the molecular formula C42H46N8O4 and a molecular weight of 726.88 g/mol. Its IUPAC name is 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbaldehyde;[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methanol;ethyl acetate.

Molecular Properties

Compound Name6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbaldehyde;[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methanol;ethyl acetate
PubChem CID158226442
Molecular FormulaC42H46N8O4
Molecular Weight726.88 g/mol
Exact Mass726.36
IUPAC Name6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbaldehyde;[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methanol;ethyl acetate
SMILESCCOC(C)=O.O=Cc1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.OCc1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1
InChIInChI=1S/C19H20N4O.C19H18N4O.C4H8O2/c2*24-15-16-7-8-19(22-11-16)14-23(12-17-5-1-3-9-20-17)13-18-6-2-4-10-21-18;1-3-6-4(2)5/h1-11,24H,12-15H2;1-11,15H,12-14H2;3H2,1-2H3
InChIKeyGDVWOMZCNSKLNY-UHFFFAOYSA-N
XLogP6.02
TPSA147.42 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500726.88
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

Ruthenium bis(bipyridine)dicarboxybipyridine
CID 3081541
3,5-Bis((bis(2-pyridylmethyl)amino)methyl)benzoic acid
CID 66690508
Trimethyl 6,6',6''(nitrilotris(methylene))trinicotinate
CID 11216273
Di-tetrabutylammonium cis-bis(isothiocyanato)bis(2,2'-bipyridyl-4,4'-dicarboxylato)ruthenium(II), 95% (NMR)
CID 71310680
Bis(2,2'-bipyridyl-4,4'-dicarboxylate) ruthenium
CID 129664332
Diethyl 2,2'-bipyridine-4,4'-dicarboxylate
CID 139049162
Methyl 2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylate;2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 87802068
methyl 6-[(3-fluoro-N-[hydroxy(pyridin-4-yl)methyl]anilino)methyl]pyridine-3-carboxylate
CID 146659707
Ethyl 2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylate;ethyl 2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylate;2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylate;2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 159227653
6-(2-pyrrolidin-1-ylethyl)pyridine-3-carbaldehyde;6-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxylic acid;(E)-4-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]but-3-enoic acid;[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]methanol;2,2,2-trifluoroacetaldehyde
CID 160747985
Ethyl pyridine-3-carboxylate;6-[[2-oxo-9-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]methyl]pyridine-3-carboxylic acid
CID 161868551
Benzoic acid;manganese;tetrakis(2-pyridin-2-ylpyridine);diperchlorate
CID 15377128

Frequently Asked Questions

What is the IUPAC name of 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbaldehyde;[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methanol;ethyl acetate?
The IUPAC name of 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbaldehyde;[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methanol;ethyl acetate (CID 158226442) is 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbaldehyde;[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methanol;ethyl acetate.
What is the SMILES notation for 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbaldehyde;[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methanol;ethyl acetate?
The canonical SMILES for 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbaldehyde;[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methanol;ethyl acetate is CCOC(C)=O.O=Cc1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.OCc1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.
What is the InChIKey of 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbaldehyde;[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methanol;ethyl acetate?
The InChIKey is GDVWOMZCNSKLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O.C19H18N4O.C4H8O2/c2*24-15-16-7-8-19(22-11-16)14-23(12-17-5-1-3-9-20-17)13-18-6-2-4-10-21-18;1-3-6-4(2)5/h1-11,24H,12-15H2;1-11,15H,12-14H2;3H2,1-2H3.
What are the key properties of 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbaldehyde;[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methanol;ethyl acetate?
6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbaldehyde;[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methanol;ethyl acetate has a molecular weight of 726.88 g/mol, XLogP of 6.02, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbaldehyde;[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methanol;ethyl acetate is sourced from PubChem (CID 158226442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).