1-[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methoxymethyl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine

C38H38N8O — CID 10312778

IUPAC1-[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methoxymethyl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine
SMILESc1ccc(CN(Cc2ccccn2)Cc2ccc(COCc3ccc(CN(Cc4ccccn4)Cc4ccccn4)nc3)cn2)nc1
InChIInChI=1S/C38H38N8O/c1-5-17-39-33(9-1)23-45(24-34-10-2-6-18-40-34)27-37-15-13-31(21-43-37)29-47-30-32-14-16-38(44-22-32)28-46(25-35-11-3-7-19-41-35)26-36-12-4-8-20-42-36/h1-22H,23-30H2
InChIKeyWJDBQKQNAOAPAH-UHFFFAOYSA-N
MW622.78 g/mol
LogP6.18
Rot. Bonds16

About 1-[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methoxymethyl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine

1-[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methoxymethyl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine (PubChem CID 10312778) has the molecular formula C38H38N8O and a molecular weight of 622.78 g/mol. Its IUPAC name is 1-[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methoxymethyl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methoxymethyl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine
PubChem CID10312778
Molecular FormulaC38H38N8O
Molecular Weight622.78 g/mol
Exact Mass622.32
IUPAC Name1-[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methoxymethyl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine
SMILESc1ccc(CN(Cc2ccccn2)Cc2ccc(COCc3ccc(CN(Cc4ccccn4)Cc4ccccn4)nc3)cn2)nc1
InChIInChI=1S/C38H38N8O/c1-5-17-39-33(9-1)23-45(24-34-10-2-6-18-40-34)27-37-15-13-31(21-43-37)29-47-30-32-14-16-38(44-22-32)28-46(25-35-11-3-7-19-41-35)26-36-12-4-8-20-42-36/h1-22H,23-30H2
InChIKeyWJDBQKQNAOAPAH-UHFFFAOYSA-N
XLogP6.18
TPSA93.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.78
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methoxymethyl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine with MolForge

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Related Compounds

N-[[5-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]methyl]-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine
CID 101335299
copper;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 130339696
1-[5-(azidomethyl)-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 134274845
N-[[5-[2-[6-[[ethyl(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]ethyl]-2-pyridinyl]methyl]-N-(pyridin-2-ylmethyl)ethanamine;bis(pyridine)
CID 157458399
1-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 54154120
N-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]pyrazin-2-yl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
CID 102272513
N-[[3,5-bis[[benzyl(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl]-1-phenyl-N-(pyridin-2-ylmethyl)methanamine
CID 101191424
1-pyridin-2-yl-N-(pyridin-2-ylmethyl)-N-(quinolin-3-ylmethyl)methanamine
CID 3700701
N-[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,4,6-triethylphenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
CID 15846287
N',N'-bis[2-(dimethylamino)ethyl]-N,N-dimethylethane-1,2-diamine;N'-[2-(dimethylamino)ethyl]-N,N-dimethyl-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine;N,N-dimethyl-N',N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 158625319
2-[[(2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(oxygen(2-));tungsten
CID 139162848
[4-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]-methoxymethanol
CID 134275040

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methoxymethyl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine?
The IUPAC name of 1-[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methoxymethyl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine (CID 10312778) is 1-[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methoxymethyl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine.
What is the SMILES notation for 1-[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methoxymethyl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine?
The canonical SMILES for 1-[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methoxymethyl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine is c1ccc(CN(Cc2ccccn2)Cc2ccc(COCc3ccc(CN(Cc4ccccn4)Cc4ccccn4)nc3)cn2)nc1.
What is the InChIKey of 1-[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methoxymethyl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine?
The InChIKey is WJDBQKQNAOAPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N8O/c1-5-17-39-33(9-1)23-45(24-34-10-2-6-18-40-34)27-37-15-13-31(21-43-37)29-47-30-32-14-16-38(44-22-32)28-46(25-35-11-3-7-19-41-35)26-36-12-4-8-20-42-36/h1-22H,23-30H2.
What are the key properties of 1-[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methoxymethyl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine?
1-[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methoxymethyl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine has a molecular weight of 622.78 g/mol, XLogP of 6.18, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methoxymethyl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine is sourced from PubChem (CID 10312778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).