[4-(1-chloroethylideneamino)-5-methoxy-5-oxopent-3-enyl] 4-chloro-6-morpholin-4-ylpyridine-2-carboxylate

C18H21Cl2N3O5 — CID 123928074

IUPAC[4-(1-chloroethylideneamino)-5-methoxy-5-oxopent-3-enyl] 4-chloro-6-morpholin-4-ylpyridine-2-carboxylate
SMILESCOC(=O)C(=CCCOC(=O)c1cc(Cl)cc(N2CCOCC2)n1)/N=C(\C)Cl
InChIInChI=1S/C18H21Cl2N3O5/c1-12(19)21-14(17(24)26-2)4-3-7-28-18(25)15-10-13(20)11-16(22-15)23-5-8-27-9-6-23/h4,10-11H,3,5-9H2,1-2H3/b14-4?,21-12+
InChIKeyKRBOORDDFUSFMU-NYTADHFXSA-N
MW430.29 g/mol
LogP2.83
Rot. Bonds7

About [4-(1-chloroethylideneamino)-5-methoxy-5-oxopent-3-enyl] 4-chloro-6-morpholin-4-ylpyridine-2-carboxylate

[4-(1-chloroethylideneamino)-5-methoxy-5-oxopent-3-enyl] 4-chloro-6-morpholin-4-ylpyridine-2-carboxylate (PubChem CID 123928074) has the molecular formula C18H21Cl2N3O5 and a molecular weight of 430.29 g/mol. Its IUPAC name is [4-(1-chloroethylideneamino)-5-methoxy-5-oxopent-3-enyl] 4-chloro-6-morpholin-4-ylpyridine-2-carboxylate.

Molecular Properties

Compound Name[4-(1-chloroethylideneamino)-5-methoxy-5-oxopent-3-enyl] 4-chloro-6-morpholin-4-ylpyridine-2-carboxylate
PubChem CID123928074
Molecular FormulaC18H21Cl2N3O5
Molecular Weight430.29 g/mol
Exact Mass429.09
IUPAC Name[4-(1-chloroethylideneamino)-5-methoxy-5-oxopent-3-enyl] 4-chloro-6-morpholin-4-ylpyridine-2-carboxylate
SMILESCOC(=O)C(=CCCOC(=O)c1cc(Cl)cc(N2CCOCC2)n1)/N=C(\C)Cl
InChIInChI=1S/C18H21Cl2N3O5/c1-12(19)21-14(17(24)26-2)4-3-7-28-18(25)15-10-13(20)11-16(22-15)23-5-8-27-9-6-23/h4,10-11H,3,5-9H2,1-2H3/b14-4?,21-12+
InChIKeyKRBOORDDFUSFMU-NYTADHFXSA-N
XLogP2.83
TPSA90.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.29
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[1-(6-Methoxycarbonyl-2-pyridinyl)piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
CID 89487801
6-(Morpholin-4-yl)pyridine-2-carboxylic acid
CID 2388921
Methyl 6-amino-4-chloropyridine-2-carboxylate
CID 9899037
Tert-butyl 4-(6-(ethoxycarbonyl)pyridin-2-yl)piperazine-1-carboxylate
CID 66545194
Ethyl 6-(4-benzylpiperazin-1-yl)pyridine-2-carboxylate
CID 66545192
Ethyl 6-(methylamino)pyridine-2-carboxylate hydrochloride
CID 155822302
tert-Butyl [tert-butoxycarbonyl(6-ethoxycarbonylpyridin-2-yl)amino]acetate
CID 86672285
6-[(2R)-2-(4-chlorophenyl)morpholin-4-yl]pyridine-2-carboxylic acid
CID 122057768
1-(6-Ethoxicarbonyl-5-chloro-3-fluoropyridin-2-yl)-3-methyl-4-trifluoromethylpyrimidin-2,6-dione
CID 10905333
6-(Morpholin-4-yl)-5-trifluoromethyl-pyridine-2-carboxylic acid ethyl ester
CID 69440863
Methyl 6-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carboxylate
CID 139369684
6-[(2R)-2-ethenylmorpholin-4-yl]-5-fluoropyridine-2-carboxylic acid
CID 154957719

Frequently Asked Questions

What is the IUPAC name of [4-(1-chloroethylideneamino)-5-methoxy-5-oxopent-3-enyl] 4-chloro-6-morpholin-4-ylpyridine-2-carboxylate?
The IUPAC name of [4-(1-chloroethylideneamino)-5-methoxy-5-oxopent-3-enyl] 4-chloro-6-morpholin-4-ylpyridine-2-carboxylate (CID 123928074) is [4-(1-chloroethylideneamino)-5-methoxy-5-oxopent-3-enyl] 4-chloro-6-morpholin-4-ylpyridine-2-carboxylate.
What is the SMILES notation for [4-(1-chloroethylideneamino)-5-methoxy-5-oxopent-3-enyl] 4-chloro-6-morpholin-4-ylpyridine-2-carboxylate?
The canonical SMILES for [4-(1-chloroethylideneamino)-5-methoxy-5-oxopent-3-enyl] 4-chloro-6-morpholin-4-ylpyridine-2-carboxylate is COC(=O)C(=CCCOC(=O)c1cc(Cl)cc(N2CCOCC2)n1)/N=C(\C)Cl.
What is the InChIKey of [4-(1-chloroethylideneamino)-5-methoxy-5-oxopent-3-enyl] 4-chloro-6-morpholin-4-ylpyridine-2-carboxylate?
The InChIKey is KRBOORDDFUSFMU-NYTADHFXSA-N. The full InChI is InChI=1S/C18H21Cl2N3O5/c1-12(19)21-14(17(24)26-2)4-3-7-28-18(25)15-10-13(20)11-16(22-15)23-5-8-27-9-6-23/h4,10-11H,3,5-9H2,1-2H3/b14-4?,21-12+.
What are the key properties of [4-(1-chloroethylideneamino)-5-methoxy-5-oxopent-3-enyl] 4-chloro-6-morpholin-4-ylpyridine-2-carboxylate?
[4-(1-chloroethylideneamino)-5-methoxy-5-oxopent-3-enyl] 4-chloro-6-morpholin-4-ylpyridine-2-carboxylate has a molecular weight of 430.29 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-chloroethylideneamino)-5-methoxy-5-oxopent-3-enyl] 4-chloro-6-morpholin-4-ylpyridine-2-carboxylate is sourced from PubChem (CID 123928074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).