tert-butyl 4-[[1-[3-[4-(2-chloro-4-formyl-5-methoxyanilino)-4-oxobutyl]phenyl]cyclohexanecarbonyl]oxymethyl]piperidine-1-carboxylate

C36H47ClN2O7 — CID 118981344

IUPACtert-butyl 4-[[1-[3-[4-(2-chloro-4-formyl-5-methoxyanilino)-4-oxobutyl]phenyl]cyclohexanecarbonyl]oxymethyl]piperidine-1-carboxylate
SMILESCOc1cc(NC(=O)CCCc2cccc(C3(C(=O)OCC4CCN(C(=O)OC(C)(C)C)CC4)CCCCC3)c2)c(Cl)cc1C=O
InChIInChI=1S/C36H47ClN2O7/c1-35(2,3)46-34(43)39-18-14-26(15-19-39)24-45-33(42)36(16-6-5-7-17-36)28-12-8-10-25(20-28)11-9-13-32(41)38-30-22-31(44-4)27(23-40)21-29(30)37/h8,10,12,20-23,26H,5-7,9,11,13-19,24H2,1-4H3,(H,38,41)
InChIKeyIILBFHIUXXNJMI-UHFFFAOYSA-N
MW655.23 g/mol
LogP7.51
Rot. Bonds11

About tert-butyl 4-[[1-[3-[4-(2-chloro-4-formyl-5-methoxyanilino)-4-oxobutyl]phenyl]cyclohexanecarbonyl]oxymethyl]piperidine-1-carboxylate

tert-butyl 4-[[1-[3-[4-(2-chloro-4-formyl-5-methoxyanilino)-4-oxobutyl]phenyl]cyclohexanecarbonyl]oxymethyl]piperidine-1-carboxylate (PubChem CID 118981344) has the molecular formula C36H47ClN2O7 and a molecular weight of 655.23 g/mol. Its IUPAC name is tert-butyl 4-[[1-[3-[4-(2-chloro-4-formyl-5-methoxyanilino)-4-oxobutyl]phenyl]cyclohexanecarbonyl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-[3-[4-(2-chloro-4-formyl-5-methoxyanilino)-4-oxobutyl]phenyl]cyclohexanecarbonyl]oxymethyl]piperidine-1-carboxylate
PubChem CID118981344
Molecular FormulaC36H47ClN2O7
Molecular Weight655.23 g/mol
Exact Mass654.31
IUPAC Nametert-butyl 4-[[1-[3-[4-(2-chloro-4-formyl-5-methoxyanilino)-4-oxobutyl]phenyl]cyclohexanecarbonyl]oxymethyl]piperidine-1-carboxylate
SMILESCOc1cc(NC(=O)CCCc2cccc(C3(C(=O)OCC4CCN(C(=O)OC(C)(C)C)CC4)CCCCC3)c2)c(Cl)cc1C=O
InChIInChI=1S/C36H47ClN2O7/c1-35(2,3)46-34(43)39-18-14-26(15-19-39)24-45-33(42)36(16-6-5-7-17-36)28-12-8-10-25(20-28)11-9-13-32(41)38-30-22-31(44-4)27(23-40)21-29(30)37/h8,10,12,20-23,26H,5-7,9,11,13-19,24H2,1-4H3,(H,38,41)
InChIKeyIILBFHIUXXNJMI-UHFFFAOYSA-N
XLogP7.51
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.23
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[1-[3-[4-(2-chloro-4-formyl-5-methoxyanilino)-4-oxobutyl]phenyl]cyclohexanecarbonyl]oxymethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-[3-[4-(2-chloro-4-formyl-5-methoxyanilino)-4-oxobutyl]phenyl]cyclohexanecarbonyl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-[3-[4-(2-chloro-4-formyl-5-methoxyanilino)-4-oxobutyl]phenyl]cyclohexanecarbonyl]oxymethyl]piperidine-1-carboxylate (CID 118981344) is tert-butyl 4-[[1-[3-[4-(2-chloro-4-formyl-5-methoxyanilino)-4-oxobutyl]phenyl]cyclohexanecarbonyl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-[3-[4-(2-chloro-4-formyl-5-methoxyanilino)-4-oxobutyl]phenyl]cyclohexanecarbonyl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-[3-[4-(2-chloro-4-formyl-5-methoxyanilino)-4-oxobutyl]phenyl]cyclohexanecarbonyl]oxymethyl]piperidine-1-carboxylate is COc1cc(NC(=O)CCCc2cccc(C3(C(=O)OCC4CCN(C(=O)OC(C)(C)C)CC4)CCCCC3)c2)c(Cl)cc1C=O.
What is the InChIKey of tert-butyl 4-[[1-[3-[4-(2-chloro-4-formyl-5-methoxyanilino)-4-oxobutyl]phenyl]cyclohexanecarbonyl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is IILBFHIUXXNJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47ClN2O7/c1-35(2,3)46-34(43)39-18-14-26(15-19-39)24-45-33(42)36(16-6-5-7-17-36)28-12-8-10-25(20-28)11-9-13-32(41)38-30-22-31(44-4)27(23-40)21-29(30)37/h8,10,12,20-23,26H,5-7,9,11,13-19,24H2,1-4H3,(H,38,41).
What are the key properties of tert-butyl 4-[[1-[3-[4-(2-chloro-4-formyl-5-methoxyanilino)-4-oxobutyl]phenyl]cyclohexanecarbonyl]oxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[[1-[3-[4-(2-chloro-4-formyl-5-methoxyanilino)-4-oxobutyl]phenyl]cyclohexanecarbonyl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 655.23 g/mol, XLogP of 7.51, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-[3-[4-(2-chloro-4-formyl-5-methoxyanilino)-4-oxobutyl]phenyl]cyclohexanecarbonyl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 118981344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).