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

C59H68N14O5 — CID 158994367

IUPACN-(2-aminoethyl)-6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxamide;methyl 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.NCCNC(=O)c1ccc(CN(Cc2ccccn2)CC(O)CN(Cc2ccccn2)Cc2ccccn2)nc1
InChIInChI=1S/C30H36N8O2.C29H32N6O3/c31-12-16-35-30(40)24-10-11-28(36-17-24)21-38(20-27-9-3-6-15-34-27)23-29(39)22-37(18-25-7-1-4-13-32-25)19-26-8-2-5-14-33-26;1-38-29(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/h1-11,13-15,17,29,39H,12,16,18-23,31H2,(H,35,40);2-16,28,36H,17-22H2,1H3
InChIKeyJQOCSLUFGOYGBI-UHFFFAOYSA-N
MW1053.29 g/mol
LogP5.14
Rot. Bonds28

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

N-(2-aminoethyl)-6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxamide;methyl 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate (PubChem CID 158994367) has the molecular formula C59H68N14O5 and a molecular weight of 1053.29 g/mol. Its IUPAC name is N-(2-aminoethyl)-6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxamide;methyl 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound NameN-(2-aminoethyl)-6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxamide;methyl 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate
PubChem CID158994367
Molecular FormulaC59H68N14O5
Molecular Weight1053.29 g/mol
Exact Mass1052.55
IUPAC NameN-(2-aminoethyl)-6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxamide;methyl 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.NCCNC(=O)c1ccc(CN(Cc2ccccn2)CC(O)CN(Cc2ccccn2)Cc2ccccn2)nc1
InChIInChI=1S/C30H36N8O2.C29H32N6O3/c31-12-16-35-30(40)24-10-11-28(36-17-24)21-38(20-27-9-3-6-15-34-27)23-29(39)22-37(18-25-7-1-4-13-32-25)19-26-8-2-5-14-33-26;1-38-29(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/h1-11,13-15,17,29,39H,12,16,18-23,31H2,(H,35,40);2-16,28,36H,17-22H2,1H3
InChIKeyJQOCSLUFGOYGBI-UHFFFAOYSA-N
XLogP5.14
TPSA237.96 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds28
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001053.29
LogP ≤ 55.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze N-(2-aminoethyl)-6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxamide;methyl 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxamide;methyl 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate?
The IUPAC name of N-(2-aminoethyl)-6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxamide;methyl 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate (CID 158994367) is N-(2-aminoethyl)-6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxamide;methyl 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate.
What is the SMILES notation for N-(2-aminoethyl)-6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxamide;methyl 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate?
The canonical SMILES for N-(2-aminoethyl)-6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxamide;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.NCCNC(=O)c1ccc(CN(Cc2ccccn2)CC(O)CN(Cc2ccccn2)Cc2ccccn2)nc1.
What is the InChIKey of N-(2-aminoethyl)-6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxamide;methyl 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate?
The InChIKey is JQOCSLUFGOYGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N8O2.C29H32N6O3/c31-12-16-35-30(40)24-10-11-28(36-17-24)21-38(20-27-9-3-6-15-34-27)23-29(39)22-37(18-25-7-1-4-13-32-25)19-26-8-2-5-14-33-26;1-38-29(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/h1-11,13-15,17,29,39H,12,16,18-23,31H2,(H,35,40);2-16,28,36H,17-22H2,1H3.
What are the key properties of N-(2-aminoethyl)-6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxamide;methyl 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate?
N-(2-aminoethyl)-6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxamide;methyl 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate has a molecular weight of 1053.29 g/mol, XLogP of 5.14, 28 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxamide;methyl 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 158994367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).