tert-butyl N-[(3R)-3-(hydroxycarbamoyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]carbamate

C22H27N3O7S — CID 11798825

IUPACtert-butyl N-[(3R)-3-(hydroxycarbamoyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]carbamate
SMILESCOc1ccc(S(=O)(=O)N2Cc3cc(NC(=O)OC(C)(C)C)ccc3C[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C22H27N3O7S/c1-22(2,3)32-21(27)23-16-6-5-14-12-19(20(26)24-28)25(13-15(14)11-16)33(29,30)18-9-7-17(31-4)8-10-18/h5-11,19,28H,12-13H2,1-4H3,(H,23,27)(H,24,26)/t19-/m1/s1
InChIKeyPBJWRLBRUGJQMR-LJQANCHMSA-N
MW477.54 g/mol
LogP2.66
Rot. Bonds5

About tert-butyl N-[(3R)-3-(hydroxycarbamoyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]carbamate

tert-butyl N-[(3R)-3-(hydroxycarbamoyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]carbamate (PubChem CID 11798825) has the molecular formula C22H27N3O7S and a molecular weight of 477.54 g/mol. Its IUPAC name is tert-butyl N-[(3R)-3-(hydroxycarbamoyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-3-(hydroxycarbamoyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]carbamate
PubChem CID11798825
Molecular FormulaC22H27N3O7S
Molecular Weight477.54 g/mol
Exact Mass477.16
IUPAC Nametert-butyl N-[(3R)-3-(hydroxycarbamoyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]carbamate
SMILESCOc1ccc(S(=O)(=O)N2Cc3cc(NC(=O)OC(C)(C)C)ccc3C[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C22H27N3O7S/c1-22(2,3)32-21(27)23-16-6-5-14-12-19(20(26)24-28)25(13-15(14)11-16)33(29,30)18-9-7-17(31-4)8-10-18/h5-11,19,28H,12-13H2,1-4H3,(H,23,27)(H,24,26)/t19-/m1/s1
InChIKeyPBJWRLBRUGJQMR-LJQANCHMSA-N
XLogP2.66
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-3-(hydroxycarbamoyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-3-(hydroxycarbamoyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]carbamate (CID 11798825) is tert-butyl N-[(3R)-3-(hydroxycarbamoyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-3-(hydroxycarbamoyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-3-(hydroxycarbamoyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]carbamate is COc1ccc(S(=O)(=O)N2Cc3cc(NC(=O)OC(C)(C)C)ccc3C[C@@H]2C(=O)NO)cc1.
What is the InChIKey of tert-butyl N-[(3R)-3-(hydroxycarbamoyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]carbamate?
The InChIKey is PBJWRLBRUGJQMR-LJQANCHMSA-N. The full InChI is InChI=1S/C22H27N3O7S/c1-22(2,3)32-21(27)23-16-6-5-14-12-19(20(26)24-28)25(13-15(14)11-16)33(29,30)18-9-7-17(31-4)8-10-18/h5-11,19,28H,12-13H2,1-4H3,(H,23,27)(H,24,26)/t19-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-3-(hydroxycarbamoyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]carbamate?
tert-butyl N-[(3R)-3-(hydroxycarbamoyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]carbamate has a molecular weight of 477.54 g/mol, XLogP of 2.66, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-3-(hydroxycarbamoyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]carbamate is sourced from PubChem (CID 11798825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).