methyl 2-(4-tert-butylphenyl)sulfonyl-6-oxo-3,5,7,8-tetrahydro-1H-isoquinoline-8a-carboxylate

C21H27NO5S — CID 90901713

IUPACmethyl 2-(4-tert-butylphenyl)sulfonyl-6-oxo-3,5,7,8-tetrahydro-1H-isoquinoline-8a-carboxylate
SMILESCOC(=O)C12CCC(=O)CC1=CCN(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C2
InChIInChI=1S/C21H27NO5S/c1-20(2,3)15-5-7-18(8-6-15)28(25,26)22-12-10-16-13-17(23)9-11-21(16,14-22)19(24)27-4/h5-8,10H,9,11-14H2,1-4H3
InChIKeyDKYQMKBPWZLZQB-UHFFFAOYSA-N
MW405.52 g/mol
LogP2.83
Rot. Bonds3

About methyl 2-(4-tert-butylphenyl)sulfonyl-6-oxo-3,5,7,8-tetrahydro-1H-isoquinoline-8a-carboxylate

methyl 2-(4-tert-butylphenyl)sulfonyl-6-oxo-3,5,7,8-tetrahydro-1H-isoquinoline-8a-carboxylate (PubChem CID 90901713) has the molecular formula C21H27NO5S and a molecular weight of 405.52 g/mol. Its IUPAC name is methyl 2-(4-tert-butylphenyl)sulfonyl-6-oxo-3,5,7,8-tetrahydro-1H-isoquinoline-8a-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-tert-butylphenyl)sulfonyl-6-oxo-3,5,7,8-tetrahydro-1H-isoquinoline-8a-carboxylate
PubChem CID90901713
Molecular FormulaC21H27NO5S
Molecular Weight405.52 g/mol
Exact Mass405.16
IUPAC Namemethyl 2-(4-tert-butylphenyl)sulfonyl-6-oxo-3,5,7,8-tetrahydro-1H-isoquinoline-8a-carboxylate
SMILESCOC(=O)C12CCC(=O)CC1=CCN(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C2
InChIInChI=1S/C21H27NO5S/c1-20(2,3)15-5-7-18(8-6-15)28(25,26)22-12-10-16-13-17(23)9-11-21(16,14-22)19(24)27-4/h5-8,10H,9,11-14H2,1-4H3
InChIKeyDKYQMKBPWZLZQB-UHFFFAOYSA-N
XLogP2.83
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-tert-butylphenyl)sulfonyl-6-oxo-3,5,7,8-tetrahydro-1H-isoquinoline-8a-carboxylate?
The IUPAC name of methyl 2-(4-tert-butylphenyl)sulfonyl-6-oxo-3,5,7,8-tetrahydro-1H-isoquinoline-8a-carboxylate (CID 90901713) is methyl 2-(4-tert-butylphenyl)sulfonyl-6-oxo-3,5,7,8-tetrahydro-1H-isoquinoline-8a-carboxylate.
What is the SMILES notation for methyl 2-(4-tert-butylphenyl)sulfonyl-6-oxo-3,5,7,8-tetrahydro-1H-isoquinoline-8a-carboxylate?
The canonical SMILES for methyl 2-(4-tert-butylphenyl)sulfonyl-6-oxo-3,5,7,8-tetrahydro-1H-isoquinoline-8a-carboxylate is COC(=O)C12CCC(=O)CC1=CCN(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C2.
What is the InChIKey of methyl 2-(4-tert-butylphenyl)sulfonyl-6-oxo-3,5,7,8-tetrahydro-1H-isoquinoline-8a-carboxylate?
The InChIKey is DKYQMKBPWZLZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5S/c1-20(2,3)15-5-7-18(8-6-15)28(25,26)22-12-10-16-13-17(23)9-11-21(16,14-22)19(24)27-4/h5-8,10H,9,11-14H2,1-4H3.
What are the key properties of methyl 2-(4-tert-butylphenyl)sulfonyl-6-oxo-3,5,7,8-tetrahydro-1H-isoquinoline-8a-carboxylate?
methyl 2-(4-tert-butylphenyl)sulfonyl-6-oxo-3,5,7,8-tetrahydro-1H-isoquinoline-8a-carboxylate has a molecular weight of 405.52 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-tert-butylphenyl)sulfonyl-6-oxo-3,5,7,8-tetrahydro-1H-isoquinoline-8a-carboxylate is sourced from PubChem (CID 90901713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).