ethyl 6-chloro-4-[[(3E,5Z,7Z,9Z)-dodeca-1,3,5,7,9,11-hexaen-4-yl]amino]pyridine-3-carboxylate

C20H21ClN2O2 — CID 89335323

IUPACethyl 6-chloro-4-[[(3E,5Z,7Z,9Z)-dodeca-1,3,5,7,9,11-hexaen-4-yl]amino]pyridine-3-carboxylate
SMILESC=C/C=C\C=C/C=C\C(=C/C=C)Nc1cc(Cl)ncc1C(=O)OCC
InChIInChI=1S/C20H21ClN2O2/c1-4-7-8-9-10-11-13-16(12-5-2)23-18-14-19(21)22-15-17(18)20(24)25-6-3/h4-5,7-15H,1-2,6H2,3H3,(H,22,23)/b8-7-,10-9-,13-11-,16-12+
InChIKeyGDAODJUSNTZSNP-CYUYOCBQSA-N
MW356.85 g/mol
LogP5.25
Rot. Bonds9

About ethyl 6-chloro-4-[[(3E,5Z,7Z,9Z)-dodeca-1,3,5,7,9,11-hexaen-4-yl]amino]pyridine-3-carboxylate

ethyl 6-chloro-4-[[(3E,5Z,7Z,9Z)-dodeca-1,3,5,7,9,11-hexaen-4-yl]amino]pyridine-3-carboxylate (PubChem CID 89335323) has the molecular formula C20H21ClN2O2 and a molecular weight of 356.85 g/mol. Its IUPAC name is ethyl 6-chloro-4-[[(3E,5Z,7Z,9Z)-dodeca-1,3,5,7,9,11-hexaen-4-yl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-4-[[(3E,5Z,7Z,9Z)-dodeca-1,3,5,7,9,11-hexaen-4-yl]amino]pyridine-3-carboxylate
PubChem CID89335323
Molecular FormulaC20H21ClN2O2
Molecular Weight356.85 g/mol
Exact Mass356.13
IUPAC Nameethyl 6-chloro-4-[[(3E,5Z,7Z,9Z)-dodeca-1,3,5,7,9,11-hexaen-4-yl]amino]pyridine-3-carboxylate
SMILESC=C/C=C\C=C/C=C\C(=C/C=C)Nc1cc(Cl)ncc1C(=O)OCC
InChIInChI=1S/C20H21ClN2O2/c1-4-7-8-9-10-11-13-16(12-5-2)23-18-14-19(21)22-15-17(18)20(24)25-6-3/h4-5,7-15H,1-2,6H2,3H3,(H,22,23)/b8-7-,10-9-,13-11-,16-12+
InChIKeyGDAODJUSNTZSNP-CYUYOCBQSA-N
XLogP5.25
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.85
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl 6-chloro-4-[[(3E,5Z,7Z,9Z)-dodeca-1,3,5,7,9,11-hexaen-4-yl]amino]pyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 6-chloro-4-(methylamino)pyridine-3-carboxylate
CID 20627001
ethyl 6-chloro-4-[(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate
CID 86657942
[6-chloro-4-(methylamino)-3-pyridinyl]methanol;ethyl 6-chloro-4-(methylamino)pyridine-3-carboxylate
CID 158099879
ethyl 6-chloro-4-[(3-formylcyclobutyl)amino]pyridine-3-carboxylate
CID 90134379
ethyl 5-carbonochloridoyl-2-chloropyridine-4-carboxylate
CID 163257915
6-chloro-4-ethoxycarbonylpyridine-3-carboxylic acid
CID 163257477
ethyl 6-chloro-4-[[(2S)-2-hydroxycyclopentyl]amino]pyridine-3-carboxylate
CID 90134297
ethyl 2-[[(2E,4Z)-hepta-2,4,6-trien-2-yl]amino]pyrimidine-5-carboxylate
CID 155200987
ethyl 6-chloro-4-[[(1S)-3-fluorocyclopentyl]amino]pyridine-3-carboxylate
CID 118206480
ethyl 6-chloro-4-nitropyridine-3-carboxylate
CID 133097776
ethyl 2-chloro-5-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]pyridine-4-carboxylate
CID 167022503
ethyl 6-chloro-4-[2-fluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)anilino]pyridine-3-carboxylate
CID 23631003

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-4-[[(3E,5Z,7Z,9Z)-dodeca-1,3,5,7,9,11-hexaen-4-yl]amino]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-chloro-4-[[(3E,5Z,7Z,9Z)-dodeca-1,3,5,7,9,11-hexaen-4-yl]amino]pyridine-3-carboxylate (CID 89335323) is ethyl 6-chloro-4-[[(3E,5Z,7Z,9Z)-dodeca-1,3,5,7,9,11-hexaen-4-yl]amino]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-4-[[(3E,5Z,7Z,9Z)-dodeca-1,3,5,7,9,11-hexaen-4-yl]amino]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-4-[[(3E,5Z,7Z,9Z)-dodeca-1,3,5,7,9,11-hexaen-4-yl]amino]pyridine-3-carboxylate is C=C/C=C\C=C/C=C\C(=C/C=C)Nc1cc(Cl)ncc1C(=O)OCC.
What is the InChIKey of ethyl 6-chloro-4-[[(3E,5Z,7Z,9Z)-dodeca-1,3,5,7,9,11-hexaen-4-yl]amino]pyridine-3-carboxylate?
The InChIKey is GDAODJUSNTZSNP-CYUYOCBQSA-N. The full InChI is InChI=1S/C20H21ClN2O2/c1-4-7-8-9-10-11-13-16(12-5-2)23-18-14-19(21)22-15-17(18)20(24)25-6-3/h4-5,7-15H,1-2,6H2,3H3,(H,22,23)/b8-7-,10-9-,13-11-,16-12+.
What are the key properties of ethyl 6-chloro-4-[[(3E,5Z,7Z,9Z)-dodeca-1,3,5,7,9,11-hexaen-4-yl]amino]pyridine-3-carboxylate?
ethyl 6-chloro-4-[[(3E,5Z,7Z,9Z)-dodeca-1,3,5,7,9,11-hexaen-4-yl]amino]pyridine-3-carboxylate has a molecular weight of 356.85 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-4-[[(3E,5Z,7Z,9Z)-dodeca-1,3,5,7,9,11-hexaen-4-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 89335323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).