methyl 4-[3-[(6-chloro-4-methoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethylbutanoate

C26H34ClN3O4 — CID 155743614

IUPACmethyl 4-[3-[(6-chloro-4-methoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethylbutanoate
SMILESCOC(=O)C(C)(C)CCN1CC(C(=O)Nc2cnc(Cl)cc2OC)(c2ccccc2C(C)C)C1
InChIInChI=1S/C26H34ClN3O4/c1-17(2)18-9-7-8-10-19(18)26(15-30(16-26)12-11-25(3,4)24(32)34-6)23(31)29-20-14-28-22(27)13-21(20)33-5/h7-10,13-14,17H,11-12,15-16H2,1-6H3,(H,29,31)
InChIKeyMOTHTAIYRKTQJQ-UHFFFAOYSA-N
MW488.03 g/mol
LogP4.65
Rot. Bonds9

About methyl 4-[3-[(6-chloro-4-methoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethylbutanoate

methyl 4-[3-[(6-chloro-4-methoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethylbutanoate (PubChem CID 155743614) has the molecular formula C26H34ClN3O4 and a molecular weight of 488.03 g/mol. Its IUPAC name is methyl 4-[3-[(6-chloro-4-methoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethylbutanoate.

Molecular Properties

Compound Namemethyl 4-[3-[(6-chloro-4-methoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethylbutanoate
PubChem CID155743614
Molecular FormulaC26H34ClN3O4
Molecular Weight488.03 g/mol
Exact Mass487.22
IUPAC Namemethyl 4-[3-[(6-chloro-4-methoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethylbutanoate
SMILESCOC(=O)C(C)(C)CCN1CC(C(=O)Nc2cnc(Cl)cc2OC)(c2ccccc2C(C)C)C1
InChIInChI=1S/C26H34ClN3O4/c1-17(2)18-9-7-8-10-19(18)26(15-30(16-26)12-11-25(3,4)24(32)34-6)23(31)29-20-14-28-22(27)13-21(20)33-5/h7-10,13-14,17H,11-12,15-16H2,1-6H3,(H,29,31)
InChIKeyMOTHTAIYRKTQJQ-UHFFFAOYSA-N
XLogP4.65
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.03
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methyl 4-[3-[(6-chloro-4-methoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethylbutanoate 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

N-(6-chloro-4-methoxy-3-pyridinyl)-3-(2-propan-2-ylphenyl)-1-[2-(sulfamoylamino)ethyl]azetidine-3-carboxamide
CID 155743611
4-[3-[(6-chloro-4-ethoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethylbutanoic acid
CID 155413313
N-(6-chloro-4-methoxy-3-pyridinyl)-3,3-dimethyl-1-(2-propan-2-ylphenyl)cyclobutane-1-carboxamide
CID 167456287
N-(6-chloro-4-methoxy-3-pyridinyl)-1-(2-hydroxy-3,4-dioxocyclobuten-1-yl)-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide
CID 155413280
tert-butyl 3-[(6-fluoro-4-methoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylate
CID 162720225
N-[6-chloro-4-[(2S)-1-methoxypropan-2-yl]oxy-3-pyridinyl]-3-(2-propan-2-ylphenyl)-1-sulfamoylazetidine-3-carboxamide
CID 155413358
2-chloro-N-methyl-5-[[3-(2-propan-2-ylphenyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide
CID 177210899
methyl 4-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-4-(2-propan-2-ylphenyl)piperidine-1-carboxylate
CID 177211084
N-(4-methoxy-6-propyl-3-pyridinyl)-3-(2-propan-2-ylphenyl)oxetane-3-carboxamide
CID 167456144
5-[[1-carbamothioyl-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-2-chloro-N-methylpyridine-4-carboxamide
CID 177211099
2-chloro-N-methyl-5-[[1-methylsulfonyl-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide
CID 177210954
N-(6-chloro-4-methoxy-3-pyridinyl)-3-(6-fluoro-3-propan-2-yl-2-pyridinyl)-1-sulfamoylazetidine-3-carboxamide
CID 155413052

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(6-chloro-4-methoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethylbutanoate?
The IUPAC name of methyl 4-[3-[(6-chloro-4-methoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethylbutanoate (CID 155743614) is methyl 4-[3-[(6-chloro-4-methoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethylbutanoate.
What is the SMILES notation for methyl 4-[3-[(6-chloro-4-methoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethylbutanoate?
The canonical SMILES for methyl 4-[3-[(6-chloro-4-methoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethylbutanoate is COC(=O)C(C)(C)CCN1CC(C(=O)Nc2cnc(Cl)cc2OC)(c2ccccc2C(C)C)C1.
What is the InChIKey of methyl 4-[3-[(6-chloro-4-methoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethylbutanoate?
The InChIKey is MOTHTAIYRKTQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN3O4/c1-17(2)18-9-7-8-10-19(18)26(15-30(16-26)12-11-25(3,4)24(32)34-6)23(31)29-20-14-28-22(27)13-21(20)33-5/h7-10,13-14,17H,11-12,15-16H2,1-6H3,(H,29,31).
What are the key properties of methyl 4-[3-[(6-chloro-4-methoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethylbutanoate?
methyl 4-[3-[(6-chloro-4-methoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethylbutanoate has a molecular weight of 488.03 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(6-chloro-4-methoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethylbutanoate is sourced from PubChem (CID 155743614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).