tert-butyl 5',7'-dichloro-2'-[(4-methoxyphenyl)methyl]-3'-oxospiro[2,3-dihydropyridine-4,1'-isoindole]-1-carboxylate

C25H26Cl2N2O4 — CID 58295806

IUPACtert-butyl 5',7'-dichloro-2'-[(4-methoxyphenyl)methyl]-3'-oxospiro[2,3-dihydropyridine-4,1'-isoindole]-1-carboxylate
SMILESCOc1ccc(CN2C(=O)c3cc(Cl)cc(Cl)c3C23C=CN(C(=O)OC(C)(C)C)CC3)cc1
InChIInChI=1S/C25H26Cl2N2O4/c1-24(2,3)33-23(31)28-11-9-25(10-12-28)21-19(13-17(26)14-20(21)27)22(30)29(25)15-16-5-7-18(32-4)8-6-16/h5-9,11,13-14H,10,12,15H2,1-4H3
InChIKeyHRZHGVGDBXDJHF-UHFFFAOYSA-N
MW489.40 g/mol
LogP6.01
Rot. Bonds3

About tert-butyl 5',7'-dichloro-2'-[(4-methoxyphenyl)methyl]-3'-oxospiro[2,3-dihydropyridine-4,1'-isoindole]-1-carboxylate

tert-butyl 5',7'-dichloro-2'-[(4-methoxyphenyl)methyl]-3'-oxospiro[2,3-dihydropyridine-4,1'-isoindole]-1-carboxylate (PubChem CID 58295806) has the molecular formula C25H26Cl2N2O4 and a molecular weight of 489.40 g/mol. Its IUPAC name is tert-butyl 5',7'-dichloro-2'-[(4-methoxyphenyl)methyl]-3'-oxospiro[2,3-dihydropyridine-4,1'-isoindole]-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5',7'-dichloro-2'-[(4-methoxyphenyl)methyl]-3'-oxospiro[2,3-dihydropyridine-4,1'-isoindole]-1-carboxylate
PubChem CID58295806
Molecular FormulaC25H26Cl2N2O4
Molecular Weight489.40 g/mol
Exact Mass488.13
IUPAC Nametert-butyl 5',7'-dichloro-2'-[(4-methoxyphenyl)methyl]-3'-oxospiro[2,3-dihydropyridine-4,1'-isoindole]-1-carboxylate
SMILESCOc1ccc(CN2C(=O)c3cc(Cl)cc(Cl)c3C23C=CN(C(=O)OC(C)(C)C)CC3)cc1
InChIInChI=1S/C25H26Cl2N2O4/c1-24(2,3)33-23(31)28-11-9-25(10-12-28)21-19(13-17(26)14-20(21)27)22(30)29(25)15-16-5-7-18(32-4)8-6-16/h5-9,11,13-14H,10,12,15H2,1-4H3
InChIKeyHRZHGVGDBXDJHF-UHFFFAOYSA-N
XLogP6.01
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.40
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 5',7'-dichloro-2'-[(4-methoxyphenyl)methyl]-3'-oxospiro[2,3-dihydropyridine-4,1'-isoindole]-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5',7'-dichloro-2'-[(4-methoxyphenyl)methyl]-3'-oxospiro[2,3-dihydropyridine-4,1'-isoindole]-1-carboxylate?
The IUPAC name of tert-butyl 5',7'-dichloro-2'-[(4-methoxyphenyl)methyl]-3'-oxospiro[2,3-dihydropyridine-4,1'-isoindole]-1-carboxylate (CID 58295806) is tert-butyl 5',7'-dichloro-2'-[(4-methoxyphenyl)methyl]-3'-oxospiro[2,3-dihydropyridine-4,1'-isoindole]-1-carboxylate.
What is the SMILES notation for tert-butyl 5',7'-dichloro-2'-[(4-methoxyphenyl)methyl]-3'-oxospiro[2,3-dihydropyridine-4,1'-isoindole]-1-carboxylate?
The canonical SMILES for tert-butyl 5',7'-dichloro-2'-[(4-methoxyphenyl)methyl]-3'-oxospiro[2,3-dihydropyridine-4,1'-isoindole]-1-carboxylate is COc1ccc(CN2C(=O)c3cc(Cl)cc(Cl)c3C23C=CN(C(=O)OC(C)(C)C)CC3)cc1.
What is the InChIKey of tert-butyl 5',7'-dichloro-2'-[(4-methoxyphenyl)methyl]-3'-oxospiro[2,3-dihydropyridine-4,1'-isoindole]-1-carboxylate?
The InChIKey is HRZHGVGDBXDJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N2O4/c1-24(2,3)33-23(31)28-11-9-25(10-12-28)21-19(13-17(26)14-20(21)27)22(30)29(25)15-16-5-7-18(32-4)8-6-16/h5-9,11,13-14H,10,12,15H2,1-4H3.
What are the key properties of tert-butyl 5',7'-dichloro-2'-[(4-methoxyphenyl)methyl]-3'-oxospiro[2,3-dihydropyridine-4,1'-isoindole]-1-carboxylate?
tert-butyl 5',7'-dichloro-2'-[(4-methoxyphenyl)methyl]-3'-oxospiro[2,3-dihydropyridine-4,1'-isoindole]-1-carboxylate has a molecular weight of 489.40 g/mol, XLogP of 6.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5',7'-dichloro-2'-[(4-methoxyphenyl)methyl]-3'-oxospiro[2,3-dihydropyridine-4,1'-isoindole]-1-carboxylate is sourced from PubChem (CID 58295806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).