tert-butyl 3-[3-(1,2-dimethyl-1,3,4,5,6,8a-hexahydroisoquinolin-4a-yl)-4,5-dihydroxy-2-methylphenyl]propanoate;dimethylphosphinous acid;methanethiol

C28H48NO5PS — CID 144720611

IUPACtert-butyl 3-[3-(1,2-dimethyl-1,3,4,5,6,8a-hexahydroisoquinolin-4a-yl)-4,5-dihydroxy-2-methylphenyl]propanoate;dimethylphosphinous acid;methanethiol
SMILESCP(C)O.CS.Cc1c(CCC(=O)OC(C)(C)C)cc(O)c(O)c1C12CCC=CC1C(C)N(C)CC2
InChIInChI=1S/C25H37NO4.C2H7OP.CH4S/c1-16-18(10-11-21(28)30-24(3,4)5)15-20(27)23(29)22(16)25-12-8-7-9-19(25)17(2)26(6)14-13-25;1-4(2)3;1-2/h7,9,15,17,19,27,29H,8,10-14H2,1-6H3;3H,1-2H3;2H,1H3
InChIKeyIQAFJMWKRLQWGY-UHFFFAOYSA-N
MW541.74 g/mol
LogP5.79
Rot. Bonds4

About tert-butyl 3-[3-(1,2-dimethyl-1,3,4,5,6,8a-hexahydroisoquinolin-4a-yl)-4,5-dihydroxy-2-methylphenyl]propanoate;dimethylphosphinous acid;methanethiol

tert-butyl 3-[3-(1,2-dimethyl-1,3,4,5,6,8a-hexahydroisoquinolin-4a-yl)-4,5-dihydroxy-2-methylphenyl]propanoate;dimethylphosphinous acid;methanethiol (PubChem CID 144720611) has the molecular formula C28H48NO5PS and a molecular weight of 541.74 g/mol. Its IUPAC name is tert-butyl 3-[3-(1,2-dimethyl-1,3,4,5,6,8a-hexahydroisoquinolin-4a-yl)-4,5-dihydroxy-2-methylphenyl]propanoate;dimethylphosphinous acid;methanethiol.

Molecular Properties

Compound Nametert-butyl 3-[3-(1,2-dimethyl-1,3,4,5,6,8a-hexahydroisoquinolin-4a-yl)-4,5-dihydroxy-2-methylphenyl]propanoate;dimethylphosphinous acid;methanethiol
PubChem CID144720611
Molecular FormulaC28H48NO5PS
Molecular Weight541.74 g/mol
Exact Mass541.30
IUPAC Nametert-butyl 3-[3-(1,2-dimethyl-1,3,4,5,6,8a-hexahydroisoquinolin-4a-yl)-4,5-dihydroxy-2-methylphenyl]propanoate;dimethylphosphinous acid;methanethiol
SMILESCP(C)O.CS.Cc1c(CCC(=O)OC(C)(C)C)cc(O)c(O)c1C12CCC=CC1C(C)N(C)CC2
InChIInChI=1S/C25H37NO4.C2H7OP.CH4S/c1-16-18(10-11-21(28)30-24(3,4)5)15-20(27)23(29)22(16)25-12-8-7-9-19(25)17(2)26(6)14-13-25;1-4(2)3;1-2/h7,9,15,17,19,27,29H,8,10-14H2,1-6H3;3H,1-2H3;2H,1H3
InChIKeyIQAFJMWKRLQWGY-UHFFFAOYSA-N
XLogP5.79
TPSA90.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.74
LogP ≤ 55.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze tert-butyl 3-[3-(1,2-dimethyl-1,3,4,5,6,8a-hexahydroisoquinolin-4a-yl)-4,5-dihydroxy-2-methylphenyl]propanoate;dimethylphosphinous acid;methanethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(1,2-dimethyl-1,3,4,5,6,8a-hexahydroisoquinolin-4a-yl)-4,5-dihydroxy-2-methylphenyl]propanoate;dimethylphosphinous acid;methanethiol?
The IUPAC name of tert-butyl 3-[3-(1,2-dimethyl-1,3,4,5,6,8a-hexahydroisoquinolin-4a-yl)-4,5-dihydroxy-2-methylphenyl]propanoate;dimethylphosphinous acid;methanethiol (CID 144720611) is tert-butyl 3-[3-(1,2-dimethyl-1,3,4,5,6,8a-hexahydroisoquinolin-4a-yl)-4,5-dihydroxy-2-methylphenyl]propanoate;dimethylphosphinous acid;methanethiol.
What is the SMILES notation for tert-butyl 3-[3-(1,2-dimethyl-1,3,4,5,6,8a-hexahydroisoquinolin-4a-yl)-4,5-dihydroxy-2-methylphenyl]propanoate;dimethylphosphinous acid;methanethiol?
The canonical SMILES for tert-butyl 3-[3-(1,2-dimethyl-1,3,4,5,6,8a-hexahydroisoquinolin-4a-yl)-4,5-dihydroxy-2-methylphenyl]propanoate;dimethylphosphinous acid;methanethiol is CP(C)O.CS.Cc1c(CCC(=O)OC(C)(C)C)cc(O)c(O)c1C12CCC=CC1C(C)N(C)CC2.
What is the InChIKey of tert-butyl 3-[3-(1,2-dimethyl-1,3,4,5,6,8a-hexahydroisoquinolin-4a-yl)-4,5-dihydroxy-2-methylphenyl]propanoate;dimethylphosphinous acid;methanethiol?
The InChIKey is IQAFJMWKRLQWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37NO4.C2H7OP.CH4S/c1-16-18(10-11-21(28)30-24(3,4)5)15-20(27)23(29)22(16)25-12-8-7-9-19(25)17(2)26(6)14-13-25;1-4(2)3;1-2/h7,9,15,17,19,27,29H,8,10-14H2,1-6H3;3H,1-2H3;2H,1H3.
What are the key properties of tert-butyl 3-[3-(1,2-dimethyl-1,3,4,5,6,8a-hexahydroisoquinolin-4a-yl)-4,5-dihydroxy-2-methylphenyl]propanoate;dimethylphosphinous acid;methanethiol?
tert-butyl 3-[3-(1,2-dimethyl-1,3,4,5,6,8a-hexahydroisoquinolin-4a-yl)-4,5-dihydroxy-2-methylphenyl]propanoate;dimethylphosphinous acid;methanethiol has a molecular weight of 541.74 g/mol, XLogP of 5.79, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(1,2-dimethyl-1,3,4,5,6,8a-hexahydroisoquinolin-4a-yl)-4,5-dihydroxy-2-methylphenyl]propanoate;dimethylphosphinous acid;methanethiol is sourced from PubChem (CID 144720611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).