methyl 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-methoxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate

C30H34N6O3 — CID 71104446

IUPACmethyl 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-methoxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CN(Cc2ccccn2)CC(CN(Cc2ccccn2)Cc2ccccn2)OC)nc1
InChIInChI=1S/C30H34N6O3/c1-38-29(22-35(18-25-9-3-6-14-31-25)19-26-10-4-7-15-32-26)23-36(20-27-11-5-8-16-33-27)21-28-13-12-24(17-34-28)30(37)39-2/h3-17,29H,18-23H2,1-2H3
InChIKeyIVQVMWBXDQZOOB-UHFFFAOYSA-N
MW526.64 g/mol
LogP3.77
Rot. Bonds14

About methyl 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-methoxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate

methyl 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-methoxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate (PubChem CID 71104446) has the molecular formula C30H34N6O3 and a molecular weight of 526.64 g/mol. Its IUPAC name is methyl 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-methoxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-methoxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate
PubChem CID71104446
Molecular FormulaC30H34N6O3
Molecular Weight526.64 g/mol
Exact Mass526.27
IUPAC Namemethyl 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-methoxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CN(Cc2ccccn2)CC(CN(Cc2ccccn2)Cc2ccccn2)OC)nc1
InChIInChI=1S/C30H34N6O3/c1-38-29(22-35(18-25-9-3-6-14-31-25)19-26-10-4-7-15-32-26)23-36(20-27-11-5-8-16-33-27)21-28-13-12-24(17-34-28)30(37)39-2/h3-17,29H,18-23H2,1-2H3
InChIKeyIVQVMWBXDQZOOB-UHFFFAOYSA-N
XLogP3.77
TPSA93.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.64
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-methoxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-methoxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-methoxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate (CID 71104446) is methyl 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-methoxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-methoxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-methoxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate is COC(=O)c1ccc(CN(Cc2ccccn2)CC(CN(Cc2ccccn2)Cc2ccccn2)OC)nc1.
What is the InChIKey of methyl 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-methoxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate?
The InChIKey is IVQVMWBXDQZOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O3/c1-38-29(22-35(18-25-9-3-6-14-31-25)19-26-10-4-7-15-32-26)23-36(20-27-11-5-8-16-33-27)21-28-13-12-24(17-34-28)30(37)39-2/h3-17,29H,18-23H2,1-2H3.
What are the key properties of methyl 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-methoxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate?
methyl 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-methoxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate has a molecular weight of 526.64 g/mol, XLogP of 3.77, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-methoxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 71104446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).