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

C34H39N3O6 — CID 175130994

IUPACtert-butyl N-[(4S)-2-benzyl-4-(3,4-dimethylphenyl)-1,3-dioxoisoquinolin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCc1ccc([C@@]2(N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)N(Cc3ccccc3)C(=O)c3ccccc32)cc1C
InChIInChI=1S/C34H39N3O6/c1-22-18-19-25(20-23(22)2)34(37(31(41)43-33(6,7)8)35-30(40)42-32(3,4)5)27-17-13-12-16-26(27)28(38)36(29(34)39)21-24-14-10-9-11-15-24/h9-20H,21H2,1-8H3,(H,35,40)/t34-/m0/s1
InChIKeyOBYMWCBLIGWXRB-UMSFTDKQSA-N
MW585.70 g/mol
LogP6.41
Rot. Bonds4

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

tert-butyl N-[(4S)-2-benzyl-4-(3,4-dimethylphenyl)-1,3-dioxoisoquinolin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (PubChem CID 175130994) has the molecular formula C34H39N3O6 and a molecular weight of 585.70 g/mol. Its IUPAC name is tert-butyl N-[(4S)-2-benzyl-4-(3,4-dimethylphenyl)-1,3-dioxoisoquinolin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S)-2-benzyl-4-(3,4-dimethylphenyl)-1,3-dioxoisoquinolin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
PubChem CID175130994
Molecular FormulaC34H39N3O6
Molecular Weight585.70 g/mol
Exact Mass585.28
IUPAC Nametert-butyl N-[(4S)-2-benzyl-4-(3,4-dimethylphenyl)-1,3-dioxoisoquinolin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCc1ccc([C@@]2(N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)N(Cc3ccccc3)C(=O)c3ccccc32)cc1C
InChIInChI=1S/C34H39N3O6/c1-22-18-19-25(20-23(22)2)34(37(31(41)43-33(6,7)8)35-30(40)42-32(3,4)5)27-17-13-12-16-26(27)28(38)36(29(34)39)21-24-14-10-9-11-15-24/h9-20H,21H2,1-8H3,(H,35,40)/t34-/m0/s1
InChIKeyOBYMWCBLIGWXRB-UMSFTDKQSA-N
XLogP6.41
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.70
LogP ≤ 56.41
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-[(4S)-2-benzyl-4-(3,4-dimethylphenyl)-1,3-dioxoisoquinolin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate with MolForge

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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-chlorophenyl)-1,3-dioxoisoquinolin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 175130121
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tert-butyl N-(1-benzyl-4-methylpiperidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
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tert-butyl N-[(3R)-1-benzyl-3-cyano-5-methyl-2-oxoindol-3-yl]carbamate
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CID 2802496
tert-butyl N-[(3,5-dinitrophenyl)methyl]carbamate;2-[(3,5-dinitrophenyl)methyl]isoindole-1,3-dione;methanamine
CID 157437856
tert-butyl N-[(1-benzyl-5-methylpyrrol-2-yl)methyl]carbamate
CID 102041016
tert-butyl N-[(3S)-1-benzyl-5-bromo-3-hydroperoxy-2-oxoindol-3-yl]carbamate
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tert-butyl N-(1-benzyl-2-oxo-3-prop-2-enylindol-3-yl)carbamate
CID 102198631
benzyl N-[(2R)-1-(1,3-dioxoisoindol-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S)-2-benzyl-4-(3,4-dimethylphenyl)-1,3-dioxoisoquinolin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The IUPAC name of tert-butyl N-[(4S)-2-benzyl-4-(3,4-dimethylphenyl)-1,3-dioxoisoquinolin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (CID 175130994) is tert-butyl N-[(4S)-2-benzyl-4-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-1,3-dioxoisoquinolin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The canonical SMILES for tert-butyl N-[(4S)-2-benzyl-4-(3,4-dimethylphenyl)-1,3-dioxoisoquinolin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is Cc1ccc([C@@]2(N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)N(Cc3ccccc3)C(=O)c3ccccc32)cc1C.
What is the InChIKey of tert-butyl N-[(4S)-2-benzyl-4-(3,4-dimethylphenyl)-1,3-dioxoisoquinolin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The InChIKey is OBYMWCBLIGWXRB-UMSFTDKQSA-N. The full InChI is InChI=1S/C34H39N3O6/c1-22-18-19-25(20-23(22)2)34(37(31(41)43-33(6,7)8)35-30(40)42-32(3,4)5)27-17-13-12-16-26(27)28(38)36(29(34)39)21-24-14-10-9-11-15-24/h9-20H,21H2,1-8H3,(H,35,40)/t34-/m0/s1.
What are the key properties of tert-butyl N-[(4S)-2-benzyl-4-(3,4-dimethylphenyl)-1,3-dioxoisoquinolin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
tert-butyl N-[(4S)-2-benzyl-4-(3,4-dimethylphenyl)-1,3-dioxoisoquinolin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate has a molecular weight of 585.70 g/mol, XLogP of 6.41, 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-(3,4-dimethylphenyl)-1,3-dioxoisoquinolin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is sourced from PubChem (CID 175130994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).