tert-butyl 5-[2-[2-[(2,4-dimethoxyphenyl)methylcarbamoyl]prop-2-enyl]-1-oxo-3H-isoindol-4-yl]-3-phenylindazole-1-carboxylate

C39H38N4O6 — CID 162529390

IUPACtert-butyl 5-[2-[2-[(2,4-dimethoxyphenyl)methylcarbamoyl]prop-2-enyl]-1-oxo-3H-isoindol-4-yl]-3-phenylindazole-1-carboxylate
SMILESC=C(CN1Cc2c(cccc2-c2ccc3c(c2)c(-c2ccccc2)nn3C(=O)OC(C)(C)C)C1=O)C(=O)NCc1ccc(OC)cc1OC
InChIInChI=1S/C39H38N4O6/c1-24(36(44)40-21-27-15-17-28(47-5)20-34(27)48-6)22-42-23-32-29(13-10-14-30(32)37(42)45)26-16-18-33-31(19-26)35(25-11-8-7-9-12-25)41-43(33)38(46)49-39(2,3)4/h7-20H,1,21-23H2,2-6H3,(H,40,44)
InChIKeyVBNOFIIOZIYFGP-UHFFFAOYSA-N
MW658.76 g/mol
LogP7.00
Rot. Bonds9

About tert-butyl 5-[2-[2-[(2,4-dimethoxyphenyl)methylcarbamoyl]prop-2-enyl]-1-oxo-3H-isoindol-4-yl]-3-phenylindazole-1-carboxylate

tert-butyl 5-[2-[2-[(2,4-dimethoxyphenyl)methylcarbamoyl]prop-2-enyl]-1-oxo-3H-isoindol-4-yl]-3-phenylindazole-1-carboxylate (PubChem CID 162529390) has the molecular formula C39H38N4O6 and a molecular weight of 658.76 g/mol. Its IUPAC name is tert-butyl 5-[2-[2-[(2,4-dimethoxyphenyl)methylcarbamoyl]prop-2-enyl]-1-oxo-3H-isoindol-4-yl]-3-phenylindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[2-[2-[(2,4-dimethoxyphenyl)methylcarbamoyl]prop-2-enyl]-1-oxo-3H-isoindol-4-yl]-3-phenylindazole-1-carboxylate
PubChem CID162529390
Molecular FormulaC39H38N4O6
Molecular Weight658.76 g/mol
Exact Mass658.28
IUPAC Nametert-butyl 5-[2-[2-[(2,4-dimethoxyphenyl)methylcarbamoyl]prop-2-enyl]-1-oxo-3H-isoindol-4-yl]-3-phenylindazole-1-carboxylate
SMILESC=C(CN1Cc2c(cccc2-c2ccc3c(c2)c(-c2ccccc2)nn3C(=O)OC(C)(C)C)C1=O)C(=O)NCc1ccc(OC)cc1OC
InChIInChI=1S/C39H38N4O6/c1-24(36(44)40-21-27-15-17-28(47-5)20-34(27)48-6)22-42-23-32-29(13-10-14-30(32)37(42)45)26-16-18-33-31(19-26)35(25-11-8-7-9-12-25)41-43(33)38(46)49-39(2,3)4/h7-20H,1,21-23H2,2-6H3,(H,40,44)
InChIKeyVBNOFIIOZIYFGP-UHFFFAOYSA-N
XLogP7.00
TPSA111.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.76
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 6-[2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-2-carboxylate
CID 162529314
tert-butyl 5-(1-oxo-2-prop-2-enoyl-3H-isoindol-4-yl)-3-pyridin-3-ylindazole-1-carboxylate
CID 162528831
tert-butyl 3-methyl-5-[6-(methylamino)-2-(2-methylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]indazole-1-carboxylate;formamide
CID 162529414
N-[(2,4-dimethoxyphenyl)methyl]-4-phenylbenzamide
CID 46590205
2-[[7-(3-methoxy-1H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide
CID 162528600
tert-butyl 4-[4-[(2,4-dimethoxyphenyl)methylamino]-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
CID 142515995
2-(2-benzoylprop-2-enyl)-4-(3-methyl-2H-indazol-5-yl)-3H-isoindol-1-one
CID 162528917
N-[(2,4-dimethoxyphenyl)methyl]-1-(2-phenylpyrimidin-4-yl)piperidine-4-carboxamide
CID 53078127
tert-butyl 3-(3-carbamoylphenyl)-5-methylindazole-1-carboxylate
CID 155410624
2-amino-N-[(2,4-dimethoxyphenyl)methyl]-2-phenylpropanamide
CID 120587952
2-[2-(3-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]acetamide
CID 53050944
tert-butyl N-[1-[(2,4-dimethoxyphenyl)methylamino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 130363598

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-[2-[(2,4-dimethoxyphenyl)methylcarbamoyl]prop-2-enyl]-1-oxo-3H-isoindol-4-yl]-3-phenylindazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[2-[2-[(2,4-dimethoxyphenyl)methylcarbamoyl]prop-2-enyl]-1-oxo-3H-isoindol-4-yl]-3-phenylindazole-1-carboxylate (CID 162529390) is tert-butyl 5-[2-[2-[(2,4-dimethoxyphenyl)methylcarbamoyl]prop-2-enyl]-1-oxo-3H-isoindol-4-yl]-3-phenylindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[2-[2-[(2,4-dimethoxyphenyl)methylcarbamoyl]prop-2-enyl]-1-oxo-3H-isoindol-4-yl]-3-phenylindazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[2-[2-[(2,4-dimethoxyphenyl)methylcarbamoyl]prop-2-enyl]-1-oxo-3H-isoindol-4-yl]-3-phenylindazole-1-carboxylate is C=C(CN1Cc2c(cccc2-c2ccc3c(c2)c(-c2ccccc2)nn3C(=O)OC(C)(C)C)C1=O)C(=O)NCc1ccc(OC)cc1OC.
What is the InChIKey of tert-butyl 5-[2-[2-[(2,4-dimethoxyphenyl)methylcarbamoyl]prop-2-enyl]-1-oxo-3H-isoindol-4-yl]-3-phenylindazole-1-carboxylate?
The InChIKey is VBNOFIIOZIYFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38N4O6/c1-24(36(44)40-21-27-15-17-28(47-5)20-34(27)48-6)22-42-23-32-29(13-10-14-30(32)37(42)45)26-16-18-33-31(19-26)35(25-11-8-7-9-12-25)41-43(33)38(46)49-39(2,3)4/h7-20H,1,21-23H2,2-6H3,(H,40,44).
What are the key properties of tert-butyl 5-[2-[2-[(2,4-dimethoxyphenyl)methylcarbamoyl]prop-2-enyl]-1-oxo-3H-isoindol-4-yl]-3-phenylindazole-1-carboxylate?
tert-butyl 5-[2-[2-[(2,4-dimethoxyphenyl)methylcarbamoyl]prop-2-enyl]-1-oxo-3H-isoindol-4-yl]-3-phenylindazole-1-carboxylate has a molecular weight of 658.76 g/mol, XLogP of 7.00, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[2-[2-[(2,4-dimethoxyphenyl)methylcarbamoyl]prop-2-enyl]-1-oxo-3H-isoindol-4-yl]-3-phenylindazole-1-carboxylate is sourced from PubChem (CID 162529390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).