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

C32H34ClN3O6 — CID 175130121

IUPACtert-butyl N-[(4S)-2-benzyl-4-(3-chlorophenyl)-1,3-dioxoisoquinolin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)[C@]1(c2cccc(Cl)c2)C(=O)N(Cc2ccccc2)C(=O)c2ccccc21
InChIInChI=1S/C32H34ClN3O6/c1-30(2,3)41-28(39)34-36(29(40)42-31(4,5)6)32(22-15-12-16-23(33)19-22)25-18-11-10-17-24(25)26(37)35(27(32)38)20-21-13-8-7-9-14-21/h7-19H,20H2,1-6H3,(H,34,39)/t32-/m0/s1
InChIKeyWETQEOOLKSZLGW-YTTGMZPUSA-N
MW592.09 g/mol
LogP6.44
Rot. Bonds4

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

tert-butyl N-[(4S)-2-benzyl-4-(3-chlorophenyl)-1,3-dioxoisoquinolin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (PubChem CID 175130121) has the molecular formula C32H34ClN3O6 and a molecular weight of 592.09 g/mol. Its IUPAC name is tert-butyl N-[(4S)-2-benzyl-4-(3-chlorophenyl)-1,3-dioxoisoquinolin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S)-2-benzyl-4-(3-chlorophenyl)-1,3-dioxoisoquinolin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
PubChem CID175130121
Molecular FormulaC32H34ClN3O6
Molecular Weight592.09 g/mol
Exact Mass591.21
IUPAC Nametert-butyl N-[(4S)-2-benzyl-4-(3-chlorophenyl)-1,3-dioxoisoquinolin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)[C@]1(c2cccc(Cl)c2)C(=O)N(Cc2ccccc2)C(=O)c2ccccc21
InChIInChI=1S/C32H34ClN3O6/c1-30(2,3)41-28(39)34-36(29(40)42-31(4,5)6)32(22-15-12-16-23(33)19-22)25-18-11-10-17-24(25)26(37)35(27(32)38)20-21-13-8-7-9-14-21/h7-19H,20H2,1-6H3,(H,34,39)/t32-/m0/s1
InChIKeyWETQEOOLKSZLGW-YTTGMZPUSA-N
XLogP6.44
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.09
LogP ≤ 56.44
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'}

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Related Compounds

tert-butyl N-[2-benzyl-4-(3,4-dichlorophenyl)-1,3-dioxoisoquinolin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 175132884
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-(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 1-benzyl-3-(3-chlorophenyl)azetidine-3-carboxylate
CID 168835329
tert-butyl N-[(S)-[(3S)-1-benzyl-6-chloro-3-fluoro-2-oxoindol-3-yl]-phenylmethyl]carbamate
CID 164670221
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(4-phenylpiperidin-4-yl)carbamate
CID 139535435
tert-butyl N-[(3R)-1-benzyl-3-cyano-5-methyl-2-oxoindol-3-yl]carbamate
CID 71658099
3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-4,4-diphenylimidazol-1-yl]methyl]benzoic acid
CID 135154372
tert-butyl N-[(3R)-1-benzyl-3-[(6-chloro-3-cyano-2-oxochromen-4-yl)methyl]-2-oxoindol-3-yl]carbamate
CID 164677791
tert-butyl N-[(3R)-1-benzyl-3-[(7-chloro-3-cyano-2-oxochromen-4-yl)methyl]-2-oxoindol-3-yl]carbamate
CID 164677792

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S)-2-benzyl-4-(3-chlorophenyl)-1,3-dioxoisoquinolin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The IUPAC name of tert-butyl N-[(4S)-2-benzyl-4-(3-chlorophenyl)-1,3-dioxoisoquinolin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (CID 175130121) is tert-butyl N-[(4S)-2-benzyl-4-(3-chlorophenyl)-1,3-dioxoisoquinolin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.
What is the SMILES notation for tert-butyl N-[(4S)-2-benzyl-4-(3-chlorophenyl)-1,3-dioxoisoquinolin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The canonical SMILES for tert-butyl N-[(4S)-2-benzyl-4-(3-chlorophenyl)-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)[C@]1(c2cccc(Cl)c2)C(=O)N(Cc2ccccc2)C(=O)c2ccccc21.
What is the InChIKey of tert-butyl N-[(4S)-2-benzyl-4-(3-chlorophenyl)-1,3-dioxoisoquinolin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The InChIKey is WETQEOOLKSZLGW-YTTGMZPUSA-N. The full InChI is InChI=1S/C32H34ClN3O6/c1-30(2,3)41-28(39)34-36(29(40)42-31(4,5)6)32(22-15-12-16-23(33)19-22)25-18-11-10-17-24(25)26(37)35(27(32)38)20-21-13-8-7-9-14-21/h7-19H,20H2,1-6H3,(H,34,39)/t32-/m0/s1.
What are the key properties of tert-butyl N-[(4S)-2-benzyl-4-(3-chlorophenyl)-1,3-dioxoisoquinolin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
tert-butyl N-[(4S)-2-benzyl-4-(3-chlorophenyl)-1,3-dioxoisoquinolin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate has a molecular weight of 592.09 g/mol, XLogP of 6.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S)-2-benzyl-4-(3-chlorophenyl)-1,3-dioxoisoquinolin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is sourced from PubChem (CID 175130121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).