2-tert-butyl-1-[2-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]indazol-5-yl]azetidine-3-carboxylic acid

C28H32N4O5 — CID 175428519

IUPAC2-tert-butyl-1-[2-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]indazol-5-yl]azetidine-3-carboxylic acid
SMILESCOc1ccc(CN2C(=O)CCC(n3cc4cc(N5CC(C(=O)O)C5C(C)(C)C)ccc4n3)C2=O)cc1
InChIInChI=1S/C28H32N4O5/c1-28(2,3)25-21(27(35)36)16-30(25)19-7-10-22-18(13-19)15-32(29-22)23-11-12-24(33)31(26(23)34)14-17-5-8-20(37-4)9-6-17/h5-10,13,15,21,23,25H,11-12,14,16H2,1-4H3,(H,35,36)
InChIKeyAMBJRIGMAXIISS-UHFFFAOYSA-N
MW504.59 g/mol
LogP3.87
Rot. Bonds6

About 2-tert-butyl-1-[2-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]indazol-5-yl]azetidine-3-carboxylic acid

2-tert-butyl-1-[2-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]indazol-5-yl]azetidine-3-carboxylic acid (PubChem CID 175428519) has the molecular formula C28H32N4O5 and a molecular weight of 504.59 g/mol. Its IUPAC name is 2-tert-butyl-1-[2-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]indazol-5-yl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-1-[2-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]indazol-5-yl]azetidine-3-carboxylic acid
PubChem CID175428519
Molecular FormulaC28H32N4O5
Molecular Weight504.59 g/mol
Exact Mass504.24
IUPAC Name2-tert-butyl-1-[2-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]indazol-5-yl]azetidine-3-carboxylic acid
SMILESCOc1ccc(CN2C(=O)CCC(n3cc4cc(N5CC(C(=O)O)C5C(C)(C)C)ccc4n3)C2=O)cc1
InChIInChI=1S/C28H32N4O5/c1-28(2,3)25-21(27(35)36)16-30(25)19-7-10-22-18(13-19)15-32(29-22)23-11-12-24(33)31(26(23)34)14-17-5-8-20(37-4)9-6-17/h5-10,13,15,21,23,25H,11-12,14,16H2,1-4H3,(H,35,36)
InChIKeyAMBJRIGMAXIISS-UHFFFAOYSA-N
XLogP3.87
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-methoxyphenyl)methyl]-3-(5-piperidin-1-ylindazol-2-yl)piperidine-2,6-dione
CID 168874652
(1R,5S)-6-tert-butyl-3-[1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 155438816
(3S)-3-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 15896261
3-[5-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione
CID 167288819
(3S,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 46944572
(3R,4R)-3-fluoro-4-[[2-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylic acid
CID 174211140
1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid
CID 62302561
tert-butyl N-[1-[1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3,6-dimethyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-N-methylcarbamate
CID 164567881
3-(5-bromo-3,3-dimethyl-2-oxoindol-1-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione
CID 177301914
tert-butyl (2S)-4-[1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]-2-methylpiperazine-1-carboxylate
CID 164567388
tert-butyl 4-[2-[1-[4-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]ethyl]piperidine-1-carboxylate
CID 175959295
6-fluoro-1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazole-5-carbaldehyde
CID 177302355

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-[2-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]indazol-5-yl]azetidine-3-carboxylic acid?
The IUPAC name of 2-tert-butyl-1-[2-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]indazol-5-yl]azetidine-3-carboxylic acid (CID 175428519) is 2-tert-butyl-1-[2-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]indazol-5-yl]azetidine-3-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-1-[2-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]indazol-5-yl]azetidine-3-carboxylic acid?
The canonical SMILES for 2-tert-butyl-1-[2-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]indazol-5-yl]azetidine-3-carboxylic acid is COc1ccc(CN2C(=O)CCC(n3cc4cc(N5CC(C(=O)O)C5C(C)(C)C)ccc4n3)C2=O)cc1.
What is the InChIKey of 2-tert-butyl-1-[2-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]indazol-5-yl]azetidine-3-carboxylic acid?
The InChIKey is AMBJRIGMAXIISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O5/c1-28(2,3)25-21(27(35)36)16-30(25)19-7-10-22-18(13-19)15-32(29-22)23-11-12-24(33)31(26(23)34)14-17-5-8-20(37-4)9-6-17/h5-10,13,15,21,23,25H,11-12,14,16H2,1-4H3,(H,35,36).
What are the key properties of 2-tert-butyl-1-[2-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]indazol-5-yl]azetidine-3-carboxylic acid?
2-tert-butyl-1-[2-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]indazol-5-yl]azetidine-3-carboxylic acid has a molecular weight of 504.59 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-[2-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]indazol-5-yl]azetidine-3-carboxylic acid is sourced from PubChem (CID 175428519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).