methyl 5-[[2,4-dichloro-N-[2-(2-methoxyethoxycarbonyl)cyclohexene-1-carbonyl]-5-(2-methoxy-2-oxoethoxy)anilino]methyl]pyridine-3-carboxylate

C28H30Cl2N2O9 — CID 18979848

IUPACmethyl 5-[[2,4-dichloro-N-[2-(2-methoxyethoxycarbonyl)cyclohexene-1-carbonyl]-5-(2-methoxy-2-oxoethoxy)anilino]methyl]pyridine-3-carboxylate
SMILESCOCCOC(=O)C1=C(C(=O)N(Cc2cncc(C(=O)OC)c2)c2cc(OCC(=O)OC)c(Cl)cc2Cl)CCCC1
InChIInChI=1S/C28H30Cl2N2O9/c1-37-8-9-40-28(36)20-7-5-4-6-19(20)26(34)32(15-17-10-18(14-31-13-17)27(35)39-3)23-12-24(22(30)11-21(23)29)41-16-25(33)38-2/h10-14H,4-9,15-16H2,1-3H3
InChIKeyDIBUPADZAUHSAM-UHFFFAOYSA-N
MW609.46 g/mol
LogP4.32
Rot. Bonds12

About methyl 5-[[2,4-dichloro-N-[2-(2-methoxyethoxycarbonyl)cyclohexene-1-carbonyl]-5-(2-methoxy-2-oxoethoxy)anilino]methyl]pyridine-3-carboxylate

methyl 5-[[2,4-dichloro-N-[2-(2-methoxyethoxycarbonyl)cyclohexene-1-carbonyl]-5-(2-methoxy-2-oxoethoxy)anilino]methyl]pyridine-3-carboxylate (PubChem CID 18979848) has the molecular formula C28H30Cl2N2O9 and a molecular weight of 609.46 g/mol. Its IUPAC name is methyl 5-[[2,4-dichloro-N-[2-(2-methoxyethoxycarbonyl)cyclohexene-1-carbonyl]-5-(2-methoxy-2-oxoethoxy)anilino]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2,4-dichloro-N-[2-(2-methoxyethoxycarbonyl)cyclohexene-1-carbonyl]-5-(2-methoxy-2-oxoethoxy)anilino]methyl]pyridine-3-carboxylate
PubChem CID18979848
Molecular FormulaC28H30Cl2N2O9
Molecular Weight609.46 g/mol
Exact Mass608.13
IUPAC Namemethyl 5-[[2,4-dichloro-N-[2-(2-methoxyethoxycarbonyl)cyclohexene-1-carbonyl]-5-(2-methoxy-2-oxoethoxy)anilino]methyl]pyridine-3-carboxylate
SMILESCOCCOC(=O)C1=C(C(=O)N(Cc2cncc(C(=O)OC)c2)c2cc(OCC(=O)OC)c(Cl)cc2Cl)CCCC1
InChIInChI=1S/C28H30Cl2N2O9/c1-37-8-9-40-28(36)20-7-5-4-6-19(20)26(34)32(15-17-10-18(14-31-13-17)27(35)39-3)23-12-24(22(30)11-21(23)29)41-16-25(33)38-2/h10-14H,4-9,15-16H2,1-3H3
InChIKeyDIBUPADZAUHSAM-UHFFFAOYSA-N
XLogP4.32
TPSA130.56 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.46
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 5-[[2,4-dichloro-N-[2-(2-methoxyethoxycarbonyl)cyclohexene-1-carbonyl]-5-(2-methoxy-2-oxoethoxy)anilino]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

Related Compounds

methyl 5-[[4-chloro-2-fluoro-N-[2-(2-methoxyethoxycarbonyl)cyclohexene-1-carbonyl]-5-(2-methoxy-2-oxoethoxy)anilino]methyl]pyridine-3-carboxylate
CID 18328349
methyl 5-[[2,4-dichloro-N-(2-cyclopentyloxycarbonylcyclohexene-1-carbonyl)-5-(2-methoxy-2-oxoethoxy)anilino]methyl]pyridine-3-carboxylate
CID 54350135
methyl 5-[(4-chloro-2-fluoro-5-prop-2-enoxy-N-(2-prop-2-enoxycarbonylcyclohexene-1-carbonyl)anilino)methyl]pyridine-3-carboxylate
CID 54049347
2-methoxyethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate
CID 18979871
2-[(2-chloroacetyl)-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethoxy)phenyl]carbamoyl]cyclohexene-1-carboxylic acid
CID 19096774
prop-2-enyl 2-[(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate
CID 54391544
methyl 5-ethylpyridine-3-carboxylate
CID 5323747
methyl 5-(2-hydroxyethyl)pyridine-3-carboxylate
CID 55266237
methyl 2-(4-carbamothioyl-2-chlorophenoxy)acetate
CID 61389131
methyl 2-[4-chloro-3-(2-methoxy-2-oxoethoxy)phenoxy]acetate
CID 5312098
dimethyl pyridine-3,5-dicarboxylate;hydrochloride
CID 67354449
methyl 4-amino-3-(2-methoxy-2-oxoethoxy)benzoate
CID 43380203

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2,4-dichloro-N-[2-(2-methoxyethoxycarbonyl)cyclohexene-1-carbonyl]-5-(2-methoxy-2-oxoethoxy)anilino]methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[[2,4-dichloro-N-[2-(2-methoxyethoxycarbonyl)cyclohexene-1-carbonyl]-5-(2-methoxy-2-oxoethoxy)anilino]methyl]pyridine-3-carboxylate (CID 18979848) is methyl 5-[[2,4-dichloro-N-[2-(2-methoxyethoxycarbonyl)cyclohexene-1-carbonyl]-5-(2-methoxy-2-oxoethoxy)anilino]methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[[2,4-dichloro-N-[2-(2-methoxyethoxycarbonyl)cyclohexene-1-carbonyl]-5-(2-methoxy-2-oxoethoxy)anilino]methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[[2,4-dichloro-N-[2-(2-methoxyethoxycarbonyl)cyclohexene-1-carbonyl]-5-(2-methoxy-2-oxoethoxy)anilino]methyl]pyridine-3-carboxylate is COCCOC(=O)C1=C(C(=O)N(Cc2cncc(C(=O)OC)c2)c2cc(OCC(=O)OC)c(Cl)cc2Cl)CCCC1.
What is the InChIKey of methyl 5-[[2,4-dichloro-N-[2-(2-methoxyethoxycarbonyl)cyclohexene-1-carbonyl]-5-(2-methoxy-2-oxoethoxy)anilino]methyl]pyridine-3-carboxylate?
The InChIKey is DIBUPADZAUHSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N2O9/c1-37-8-9-40-28(36)20-7-5-4-6-19(20)26(34)32(15-17-10-18(14-31-13-17)27(35)39-3)23-12-24(22(30)11-21(23)29)41-16-25(33)38-2/h10-14H,4-9,15-16H2,1-3H3.
What are the key properties of methyl 5-[[2,4-dichloro-N-[2-(2-methoxyethoxycarbonyl)cyclohexene-1-carbonyl]-5-(2-methoxy-2-oxoethoxy)anilino]methyl]pyridine-3-carboxylate?
methyl 5-[[2,4-dichloro-N-[2-(2-methoxyethoxycarbonyl)cyclohexene-1-carbonyl]-5-(2-methoxy-2-oxoethoxy)anilino]methyl]pyridine-3-carboxylate has a molecular weight of 609.46 g/mol, XLogP of 4.32, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2,4-dichloro-N-[2-(2-methoxyethoxycarbonyl)cyclohexene-1-carbonyl]-5-(2-methoxy-2-oxoethoxy)anilino]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 18979848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).