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

C29H32N6O3 — CID 23024618

IUPACmethyl 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CN(Cc2ccccn2)CC(O)CN(Cc2ccccn2)Cc2ccccn2)nc1
InChIInChI=1S/C29H32N6O3/c1-38-29(37)23-11-12-27(33-16-23)20-35(19-26-10-4-7-15-32-26)22-28(36)21-34(17-24-8-2-5-13-30-24)18-25-9-3-6-14-31-25/h2-16,28,36H,17-22H2,1H3
InChIKeyIJJDPBVDJXYHMJ-UHFFFAOYSA-N
MW512.61 g/mol
LogP3.12
Rot. Bonds13

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

methyl 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate (PubChem CID 23024618) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is methyl 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate
PubChem CID23024618
Molecular FormulaC29H32N6O3
Molecular Weight512.61 g/mol
Exact Mass512.25
IUPAC Namemethyl 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CN(Cc2ccccn2)CC(O)CN(Cc2ccccn2)Cc2ccccn2)nc1
InChIInChI=1S/C29H32N6O3/c1-38-29(37)23-11-12-27(33-16-23)20-35(19-26-10-4-7-15-32-26)22-28(36)21-34(17-24-8-2-5-13-30-24)18-25-9-3-6-14-31-25/h2-16,28,36H,17-22H2,1H3
InChIKeyIJJDPBVDJXYHMJ-UHFFFAOYSA-N
XLogP3.12
TPSA104.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(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-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate (CID 23024618) is methyl 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate is COC(=O)c1ccc(CN(Cc2ccccn2)CC(O)CN(Cc2ccccn2)Cc2ccccn2)nc1.
What is the InChIKey of methyl 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate?
The InChIKey is IJJDPBVDJXYHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3/c1-38-29(37)23-11-12-27(33-16-23)20-35(19-26-10-4-7-15-32-26)22-28(36)21-34(17-24-8-2-5-13-30-24)18-25-9-3-6-14-31-25/h2-16,28,36H,17-22H2,1H3.
What are the key properties of methyl 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate?
methyl 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate has a molecular weight of 512.61 g/mol, XLogP of 3.12, 13 rotatable bonds, 1 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-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 23024618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).