methyl 6-[[[3-[[(3Z,5Z)-6-aminohexa-3,5-dienyl]-(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate

C29H36N6O3 — CID 143402061

IUPACmethyl 6-[[[3-[[(3Z,5Z)-6-aminohexa-3,5-dienyl]-(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CN(Cc2ccccn2)CC(O)CN(CC/C=C\C=C/N)Cc2ccccn2)nc1
InChIInChI=1S/C29H36N6O3/c1-38-29(37)24-12-13-27(33-18-24)21-35(20-26-11-5-8-16-32-26)23-28(36)22-34(17-9-3-2-6-14-30)19-25-10-4-7-15-31-25/h2-8,10-16,18,28,36H,9,17,19-23,30H2,1H3/b3-2-,14-6-
InChIKeyFSFFZLPGECOPMS-LXCRODQGSA-N
MW516.65 g/mol
LogP2.94
Rot. Bonds15

About methyl 6-[[[3-[[(3Z,5Z)-6-aminohexa-3,5-dienyl]-(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate

methyl 6-[[[3-[[(3Z,5Z)-6-aminohexa-3,5-dienyl]-(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate (PubChem CID 143402061) has the molecular formula C29H36N6O3 and a molecular weight of 516.65 g/mol. Its IUPAC name is methyl 6-[[[3-[[(3Z,5Z)-6-aminohexa-3,5-dienyl]-(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[[3-[[(3Z,5Z)-6-aminohexa-3,5-dienyl]-(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate
PubChem CID143402061
Molecular FormulaC29H36N6O3
Molecular Weight516.65 g/mol
Exact Mass516.28
IUPAC Namemethyl 6-[[[3-[[(3Z,5Z)-6-aminohexa-3,5-dienyl]-(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CN(Cc2ccccn2)CC(O)CN(CC/C=C\C=C/N)Cc2ccccn2)nc1
InChIInChI=1S/C29H36N6O3/c1-38-29(37)24-12-13-27(33-18-24)21-35(20-26-11-5-8-16-32-26)23-28(36)22-34(17-9-3-2-6-14-30)19-25-10-4-7-15-31-25/h2-8,10-16,18,28,36H,9,17,19-23,30H2,1H3/b3-2-,14-6-
InChIKeyFSFFZLPGECOPMS-LXCRODQGSA-N
XLogP2.94
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.65
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl 6-[[[3-[[(3Z,5Z)-6-aminohexa-3,5-dienyl]-(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate with MolForge

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Related Compounds

Methyl 6-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]pyridine-3-carboxylate
CID 24791265
Methyl 2,2':6',2''-Terpyridine-4'-carboxylate
CID 10589647
Diethyl [2,2'-Bipyridine]-5,5'-dicarboxylate
CID 12227215
Trimethyl 2,2':6',2''-Terpyridine-4,4',4''-tricarboxylate
CID 66776557
Methyl 6-(aminomethyl)pyridine-3-carboxylate hydrochloride
CID 66667743
Methyl 6-(aminomethyl)pyridine-3-carboxylate dihydrochloride
CID 69925288
Methyl 6-[(methylamino)methyl]pyridine-3-carboxylate dihydrochloride
CID 121553898
6-(5-Ethoxycarbonyl-2-pyridinyl)pyridine-3-carboxylic acid
CID 13722545
Ethyl 2,6-dipyridin-2-ylpyridine-4-carboxylate
CID 2762750
Methyl [2,2'-bipyridine]-5-carboxylate
CID 10536574
Trimethyl 6,6',6''(nitrilotris(methylene))trinicotinate
CID 11216273
Ethyl 2,2'-bipyridine-5-carboxylate
CID 12227217

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[[3-[[(3Z,5Z)-6-aminohexa-3,5-dienyl]-(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[[3-[[(3Z,5Z)-6-aminohexa-3,5-dienyl]-(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate (CID 143402061) is methyl 6-[[[3-[[(3Z,5Z)-6-aminohexa-3,5-dienyl]-(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[[3-[[(3Z,5Z)-6-aminohexa-3,5-dienyl]-(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[[3-[[(3Z,5Z)-6-aminohexa-3,5-dienyl]-(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate is COC(=O)c1ccc(CN(Cc2ccccn2)CC(O)CN(CC/C=C\C=C/N)Cc2ccccn2)nc1.
What is the InChIKey of methyl 6-[[[3-[[(3Z,5Z)-6-aminohexa-3,5-dienyl]-(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate?
The InChIKey is FSFFZLPGECOPMS-LXCRODQGSA-N. The full InChI is InChI=1S/C29H36N6O3/c1-38-29(37)24-12-13-27(33-18-24)21-35(20-26-11-5-8-16-32-26)23-28(36)22-34(17-9-3-2-6-14-30)19-25-10-4-7-15-31-25/h2-8,10-16,18,28,36H,9,17,19-23,30H2,1H3/b3-2-,14-6-.
What are the key properties of methyl 6-[[[3-[[(3Z,5Z)-6-aminohexa-3,5-dienyl]-(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate?
methyl 6-[[[3-[[(3Z,5Z)-6-aminohexa-3,5-dienyl]-(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate has a molecular weight of 516.65 g/mol, XLogP of 2.94, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[[3-[[(3Z,5Z)-6-aminohexa-3,5-dienyl]-(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 143402061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).