methyl 3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]benzoate

C34H34N6O2 — CID 66690529

IUPACmethyl 3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]benzoate
SMILESCOC(=O)c1cc(CN(Cc2ccccn2)Cc2ccccn2)cc(CN(Cc2ccccn2)Cc2ccccn2)c1
InChIInChI=1S/C34H34N6O2/c1-42-34(41)29-19-27(21-39(23-30-10-2-6-14-35-30)24-31-11-3-7-15-36-31)18-28(20-29)22-40(25-32-12-4-8-16-37-32)26-33-13-5-9-17-38-33/h2-20H,21-26H2,1H3
InChIKeyVEUHLSCKXFJYCQ-UHFFFAOYSA-N
MW558.69 g/mol
LogP5.46
Rot. Bonds13

About methyl 3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]benzoate

methyl 3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]benzoate (PubChem CID 66690529) has the molecular formula C34H34N6O2 and a molecular weight of 558.69 g/mol. Its IUPAC name is methyl 3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]benzoate
PubChem CID66690529
Molecular FormulaC34H34N6O2
Molecular Weight558.69 g/mol
Exact Mass558.27
IUPAC Namemethyl 3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]benzoate
SMILESCOC(=O)c1cc(CN(Cc2ccccn2)Cc2ccccn2)cc(CN(Cc2ccccn2)Cc2ccccn2)c1
InChIInChI=1S/C34H34N6O2/c1-42-34(41)29-19-27(21-39(23-30-10-2-6-14-35-30)24-31-11-3-7-15-36-31)18-28(20-29)22-40(25-32-12-4-8-16-37-32)26-33-13-5-9-17-38-33/h2-20H,21-26H2,1H3
InChIKeyVEUHLSCKXFJYCQ-UHFFFAOYSA-N
XLogP5.46
TPSA84.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.69
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]benzoate?
The IUPAC name of methyl 3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]benzoate (CID 66690529) is methyl 3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]benzoate?
The canonical SMILES for methyl 3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]benzoate is COC(=O)c1cc(CN(Cc2ccccn2)Cc2ccccn2)cc(CN(Cc2ccccn2)Cc2ccccn2)c1.
What is the InChIKey of methyl 3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]benzoate?
The InChIKey is VEUHLSCKXFJYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N6O2/c1-42-34(41)29-19-27(21-39(23-30-10-2-6-14-35-30)24-31-11-3-7-15-36-31)18-28(20-29)22-40(25-32-12-4-8-16-37-32)26-33-13-5-9-17-38-33/h2-20H,21-26H2,1H3.
What are the key properties of methyl 3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]benzoate?
methyl 3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]benzoate has a molecular weight of 558.69 g/mol, XLogP of 5.46, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]benzoate is sourced from PubChem (CID 66690529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).