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

C28H30N6O3 — CID 68839810

IUPAC6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(CN(Cc2ccccn2)CC(O)CN(Cc2ccccn2)Cc2ccccn2)nc1
InChIInChI=1S/C28H30N6O3/c35-27(20-33(16-23-7-1-4-12-29-23)17-24-8-2-5-13-30-24)21-34(18-25-9-3-6-14-31-25)19-26-11-10-22(15-32-26)28(36)37/h1-15,27,35H,16-21H2,(H,36,37)
InChIKeyCKENVGMXTCLNBY-UHFFFAOYSA-N
MW498.59 g/mol
LogP3.03
Rot. Bonds13

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

6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid (PubChem CID 68839810) has the molecular formula C28H30N6O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid
PubChem CID68839810
Molecular FormulaC28H30N6O3
Molecular Weight498.59 g/mol
Exact Mass498.24
IUPAC Name6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(CN(Cc2ccccn2)CC(O)CN(Cc2ccccn2)Cc2ccccn2)nc1
InChIInChI=1S/C28H30N6O3/c35-27(20-33(16-23-7-1-4-12-29-23)17-24-8-2-5-13-30-24)21-34(18-25-9-3-6-14-31-25)19-26-11-10-22(15-32-26)28(36)37/h1-15,27,35H,16-21H2,(H,36,37)
InChIKeyCKENVGMXTCLNBY-UHFFFAOYSA-N
XLogP3.03
TPSA115.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid (CID 68839810) is 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid is O=C(O)c1ccc(CN(Cc2ccccn2)CC(O)CN(Cc2ccccn2)Cc2ccccn2)nc1.
What is the InChIKey of 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid?
The InChIKey is CKENVGMXTCLNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3/c35-27(20-33(16-23-7-1-4-12-29-23)17-24-8-2-5-13-30-24)21-34(18-25-9-3-6-14-31-25)19-26-11-10-22(15-32-26)28(36)37/h1-15,27,35H,16-21H2,(H,36,37).
What are the key properties of 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid?
6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid has a molecular weight of 498.59 g/mol, XLogP of 3.03, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 68839810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).