tert-butyl N-[2-benzyl-4-(3,4-dichlorophenyl)-1,3-dioxoisoquinolin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate

C32H33Cl2N3O6 — CID 175132884

IUPACtert-butyl N-[2-benzyl-4-(3,4-dichlorophenyl)-1,3-dioxoisoquinolin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)C1(c2ccc(Cl)c(Cl)c2)C(=O)N(Cc2ccccc2)C(=O)c2ccccc21
InChIInChI=1S/C32H33Cl2N3O6/c1-30(2,3)42-28(40)35-37(29(41)43-31(4,5)6)32(21-16-17-24(33)25(34)18-21)23-15-11-10-14-22(23)26(38)36(27(32)39)19-20-12-8-7-9-13-20/h7-18H,19H2,1-6H3,(H,35,40)
InChIKeyMYGKSUVILFTYHH-UHFFFAOYSA-N
MW626.54 g/mol
LogP7.10
Rot. Bonds4

About tert-butyl N-[2-benzyl-4-(3,4-dichlorophenyl)-1,3-dioxoisoquinolin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate

tert-butyl N-[2-benzyl-4-(3,4-dichlorophenyl)-1,3-dioxoisoquinolin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (PubChem CID 175132884) has the molecular formula C32H33Cl2N3O6 and a molecular weight of 626.54 g/mol. Its IUPAC name is tert-butyl N-[2-benzyl-4-(3,4-dichlorophenyl)-1,3-dioxoisoquinolin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-benzyl-4-(3,4-dichlorophenyl)-1,3-dioxoisoquinolin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
PubChem CID175132884
Molecular FormulaC32H33Cl2N3O6
Molecular Weight626.54 g/mol
Exact Mass625.17
IUPAC Nametert-butyl N-[2-benzyl-4-(3,4-dichlorophenyl)-1,3-dioxoisoquinolin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)C1(c2ccc(Cl)c(Cl)c2)C(=O)N(Cc2ccccc2)C(=O)c2ccccc21
InChIInChI=1S/C32H33Cl2N3O6/c1-30(2,3)42-28(40)35-37(29(41)43-31(4,5)6)32(21-16-17-24(33)25(34)18-21)23-15-11-10-14-22(23)26(38)36(27(32)39)19-20-12-8-7-9-13-20/h7-18H,19H2,1-6H3,(H,35,40)
InChIKeyMYGKSUVILFTYHH-UHFFFAOYSA-N
XLogP7.10
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.54
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-benzyl-4-(3,4-dichlorophenyl)-1,3-dioxoisoquinolin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate 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

tert-butyl N-[(4S)-2-benzyl-4-(3,4-dimethylphenyl)-1,3-dioxoisoquinolin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 175130994
tert-butyl N-[(4S)-2-benzyl-4-(3-chlorophenyl)-1,3-dioxoisoquinolin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 175130121
tert-butyl N-(1-benzyl-4-methylpiperidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 139535988
tert-butyl (3R)-3-(4-tert-butylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2-oxoindole-1-carboxylate
CID 102262764
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(2-oxo-3-phenylmethoxy-1H-indol-3-yl)carbamate
CID 135027349
tert-butyl (1S,2R,3R)-6-benzyl-1-(3,4-dichlorophenyl)-4,5-dioxo-6-azaspiro[2.4]heptane-2-carboxylate
CID 132579586
tert-butyl N-[(3R)-1-benzyl-3-cyano-5-methyl-2-oxoindol-3-yl]carbamate
CID 71658099
tert-butyl N-(1-benzyl-2-oxo-3-prop-2-enylindol-3-yl)carbamate
CID 102198631
tert-butyl 3-benzyl-3-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-2-oxoindole-1-carboxylate
CID 44557496
tert-butyl N-[(3,5-dinitrophenyl)methyl]carbamate;2-[(3,5-dinitrophenyl)methyl]isoindole-1,3-dione;methanamine
CID 157437856
3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-4,4-diphenylimidazol-1-yl]methyl]benzoic acid
CID 135154372
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(4-phenylpiperidin-4-yl)carbamate
CID 139535435

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-benzyl-4-(3,4-dichlorophenyl)-1,3-dioxoisoquinolin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The IUPAC name of tert-butyl N-[2-benzyl-4-(3,4-dichlorophenyl)-1,3-dioxoisoquinolin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (CID 175132884) is tert-butyl N-[2-benzyl-4-(3,4-dichlorophenyl)-1,3-dioxoisoquinolin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.
What is the SMILES notation for tert-butyl N-[2-benzyl-4-(3,4-dichlorophenyl)-1,3-dioxoisoquinolin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The canonical SMILES for tert-butyl N-[2-benzyl-4-(3,4-dichlorophenyl)-1,3-dioxoisoquinolin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is CC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)C1(c2ccc(Cl)c(Cl)c2)C(=O)N(Cc2ccccc2)C(=O)c2ccccc21.
What is the InChIKey of tert-butyl N-[2-benzyl-4-(3,4-dichlorophenyl)-1,3-dioxoisoquinolin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The InChIKey is MYGKSUVILFTYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33Cl2N3O6/c1-30(2,3)42-28(40)35-37(29(41)43-31(4,5)6)32(21-16-17-24(33)25(34)18-21)23-15-11-10-14-22(23)26(38)36(27(32)39)19-20-12-8-7-9-13-20/h7-18H,19H2,1-6H3,(H,35,40).
What are the key properties of tert-butyl N-[2-benzyl-4-(3,4-dichlorophenyl)-1,3-dioxoisoquinolin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
tert-butyl N-[2-benzyl-4-(3,4-dichlorophenyl)-1,3-dioxoisoquinolin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate has a molecular weight of 626.54 g/mol, XLogP of 7.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-benzyl-4-(3,4-dichlorophenyl)-1,3-dioxoisoquinolin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is sourced from PubChem (CID 175132884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).