methyl 4-[3-[(2,6-dimethoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethyl-4-oxobutanoate

C27H35N3O6 — CID 166512734

IUPACmethyl 4-[3-[(2,6-dimethoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethyl-4-oxobutanoate
SMILESCOC(=O)C(C)(C)CC(=O)N1CC(C(=O)Nc2ccc(OC)nc2OC)(c2ccccc2C(C)C)C1
InChIInChI=1S/C27H35N3O6/c1-17(2)18-10-8-9-11-19(18)27(15-30(16-27)22(31)14-26(3,4)25(33)36-7)24(32)28-20-12-13-21(34-5)29-23(20)35-6/h8-13,17H,14-16H2,1-7H3,(H,28,32)
InChIKeyKWFZVFHVFQEMHV-UHFFFAOYSA-N
MW497.59 g/mol
LogP3.53
Rot. Bonds9

About methyl 4-[3-[(2,6-dimethoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethyl-4-oxobutanoate

methyl 4-[3-[(2,6-dimethoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethyl-4-oxobutanoate (PubChem CID 166512734) has the molecular formula C27H35N3O6 and a molecular weight of 497.59 g/mol. Its IUPAC name is methyl 4-[3-[(2,6-dimethoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethyl-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[3-[(2,6-dimethoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethyl-4-oxobutanoate
PubChem CID166512734
Molecular FormulaC27H35N3O6
Molecular Weight497.59 g/mol
Exact Mass497.25
IUPAC Namemethyl 4-[3-[(2,6-dimethoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethyl-4-oxobutanoate
SMILESCOC(=O)C(C)(C)CC(=O)N1CC(C(=O)Nc2ccc(OC)nc2OC)(c2ccccc2C(C)C)C1
InChIInChI=1S/C27H35N3O6/c1-17(2)18-10-8-9-11-19(18)27(15-30(16-27)22(31)14-26(3,4)25(33)36-7)24(32)28-20-12-13-21(34-5)29-23(20)35-6/h8-13,17H,14-16H2,1-7H3,(H,28,32)
InChIKeyKWFZVFHVFQEMHV-UHFFFAOYSA-N
XLogP3.53
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 3-[(2,6-dimethoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylate
CID 146265796
3-[(2,6-dimethoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylic acid
CID 175090918
N-(2,6-dimethoxy-3-pyridinyl)-3-(hydroxymethyl)-1-(2-propan-2-ylphenyl)cyclobutane-1-carboxamide
CID 167456140
4-[3-[(5-bromo-3-methoxy-2-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethyl-4-oxobutanoic acid
CID 146265852
3-(2-amino-2-oxoethyl)-N-[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]-1-(2-propan-2-ylphenyl)cyclobutane-1-carboxamide
CID 175840291
methyl 4-[3-[(6-chloro-4-methoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethylbutanoate
CID 155743614
1-N-[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]-1-(2-propan-2-ylphenyl)cyclohexane-1,4-dicarboxamide
CID 167456210
1-(2,6-dimethoxy-3-pyridinyl)-3-(2-propan-2-ylphenyl)urea
CID 167457260
tert-butyl 3-[(6-fluoro-4-methoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylate
CID 162720225
4-[[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]carbamoyl]-4-(2-propan-2-ylphenyl)cyclohexane-1-sulfinic acid
CID 167456151
3-[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethylpropanoic acid
CID 166512726
N-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-3-(2-propan-2-ylphenyl)-1-(3-sulfamoylbutanoyl)azetidine-3-carboxamide
CID 175086364

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(2,6-dimethoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethyl-4-oxobutanoate?
The IUPAC name of methyl 4-[3-[(2,6-dimethoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethyl-4-oxobutanoate (CID 166512734) is methyl 4-[3-[(2,6-dimethoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethyl-4-oxobutanoate.
What is the SMILES notation for methyl 4-[3-[(2,6-dimethoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethyl-4-oxobutanoate?
The canonical SMILES for methyl 4-[3-[(2,6-dimethoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethyl-4-oxobutanoate is COC(=O)C(C)(C)CC(=O)N1CC(C(=O)Nc2ccc(OC)nc2OC)(c2ccccc2C(C)C)C1.
What is the InChIKey of methyl 4-[3-[(2,6-dimethoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethyl-4-oxobutanoate?
The InChIKey is KWFZVFHVFQEMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O6/c1-17(2)18-10-8-9-11-19(18)27(15-30(16-27)22(31)14-26(3,4)25(33)36-7)24(32)28-20-12-13-21(34-5)29-23(20)35-6/h8-13,17H,14-16H2,1-7H3,(H,28,32).
What are the key properties of methyl 4-[3-[(2,6-dimethoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethyl-4-oxobutanoate?
methyl 4-[3-[(2,6-dimethoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethyl-4-oxobutanoate has a molecular weight of 497.59 g/mol, XLogP of 3.53, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(2,6-dimethoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethyl-4-oxobutanoate is sourced from PubChem (CID 166512734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).