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

C30H32Cl2N2O8 — CID 54350135

IUPACmethyl 5-[[2,4-dichloro-N-(2-cyclopentyloxycarbonylcyclohexene-1-carbonyl)-5-(2-methoxy-2-oxoethoxy)anilino]methyl]pyridine-3-carboxylate
SMILESCOC(=O)COc1cc(N(Cc2cncc(C(=O)OC)c2)C(=O)C2=C(C(=O)OC3CCCC3)CCCC2)c(Cl)cc1Cl
InChIInChI=1S/C30H32Cl2N2O8/c1-39-27(35)17-41-26-13-25(23(31)12-24(26)32)34(16-18-11-19(15-33-14-18)29(37)40-2)28(36)21-9-5-6-10-22(21)30(38)42-20-7-3-4-8-20/h11-15,20H,3-10,16-17H2,1-2H3
InChIKeyUFDDMGOYAWLTCN-UHFFFAOYSA-N
MW619.50 g/mol
LogP5.62
Rot. Bonds10

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

methyl 5-[[2,4-dichloro-N-(2-cyclopentyloxycarbonylcyclohexene-1-carbonyl)-5-(2-methoxy-2-oxoethoxy)anilino]methyl]pyridine-3-carboxylate (PubChem CID 54350135) has the molecular formula C30H32Cl2N2O8 and a molecular weight of 619.50 g/mol. Its IUPAC name is methyl 5-[[2,4-dichloro-N-(2-cyclopentyloxycarbonylcyclohexene-1-carbonyl)-5-(2-methoxy-2-oxoethoxy)anilino]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2,4-dichloro-N-(2-cyclopentyloxycarbonylcyclohexene-1-carbonyl)-5-(2-methoxy-2-oxoethoxy)anilino]methyl]pyridine-3-carboxylate
PubChem CID54350135
Molecular FormulaC30H32Cl2N2O8
Molecular Weight619.50 g/mol
Exact Mass618.15
IUPAC Namemethyl 5-[[2,4-dichloro-N-(2-cyclopentyloxycarbonylcyclohexene-1-carbonyl)-5-(2-methoxy-2-oxoethoxy)anilino]methyl]pyridine-3-carboxylate
SMILESCOC(=O)COc1cc(N(Cc2cncc(C(=O)OC)c2)C(=O)C2=C(C(=O)OC3CCCC3)CCCC2)c(Cl)cc1Cl
InChIInChI=1S/C30H32Cl2N2O8/c1-39-27(35)17-41-26-13-25(23(31)12-24(26)32)34(16-18-11-19(15-33-14-18)29(37)40-2)28(36)21-9-5-6-10-22(21)30(38)42-20-7-3-4-8-20/h11-15,20H,3-10,16-17H2,1-2H3
InChIKeyUFDDMGOYAWLTCN-UHFFFAOYSA-N
XLogP5.62
TPSA121.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.50
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2,4-dichloro-N-(2-cyclopentyloxycarbonylcyclohexene-1-carbonyl)-5-(2-methoxy-2-oxoethoxy)anilino]methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[[2,4-dichloro-N-(2-cyclopentyloxycarbonylcyclohexene-1-carbonyl)-5-(2-methoxy-2-oxoethoxy)anilino]methyl]pyridine-3-carboxylate (CID 54350135) is methyl 5-[[2,4-dichloro-N-(2-cyclopentyloxycarbonylcyclohexene-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-cyclopentyloxycarbonylcyclohexene-1-carbonyl)-5-(2-methoxy-2-oxoethoxy)anilino]methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[[2,4-dichloro-N-(2-cyclopentyloxycarbonylcyclohexene-1-carbonyl)-5-(2-methoxy-2-oxoethoxy)anilino]methyl]pyridine-3-carboxylate is COC(=O)COc1cc(N(Cc2cncc(C(=O)OC)c2)C(=O)C2=C(C(=O)OC3CCCC3)CCCC2)c(Cl)cc1Cl.
What is the InChIKey of methyl 5-[[2,4-dichloro-N-(2-cyclopentyloxycarbonylcyclohexene-1-carbonyl)-5-(2-methoxy-2-oxoethoxy)anilino]methyl]pyridine-3-carboxylate?
The InChIKey is UFDDMGOYAWLTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Cl2N2O8/c1-39-27(35)17-41-26-13-25(23(31)12-24(26)32)34(16-18-11-19(15-33-14-18)29(37)40-2)28(36)21-9-5-6-10-22(21)30(38)42-20-7-3-4-8-20/h11-15,20H,3-10,16-17H2,1-2H3.
What are the key properties of methyl 5-[[2,4-dichloro-N-(2-cyclopentyloxycarbonylcyclohexene-1-carbonyl)-5-(2-methoxy-2-oxoethoxy)anilino]methyl]pyridine-3-carboxylate?
methyl 5-[[2,4-dichloro-N-(2-cyclopentyloxycarbonylcyclohexene-1-carbonyl)-5-(2-methoxy-2-oxoethoxy)anilino]methyl]pyridine-3-carboxylate has a molecular weight of 619.50 g/mol, XLogP of 5.62, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2,4-dichloro-N-(2-cyclopentyloxycarbonylcyclohexene-1-carbonyl)-5-(2-methoxy-2-oxoethoxy)anilino]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 54350135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).