methyl (1S,3S,7S)-4-(5-bromo-2-methoxyphenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carboxylate

C19H21BrN2O5S2 — CID 118440230

IUPACmethyl (1S,3S,7S)-4-(5-bromo-2-methoxyphenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carboxylate
SMILESCOC(=O)[C@@]1(C)C[C@@]23SS[C@@](C)(C(=O)N2C1c1cc(Br)ccc1OC)N(C)C3=O
InChIInChI=1S/C19H21BrN2O5S2/c1-17(16(25)27-5)9-19-15(24)21(3)18(2,28-29-19)14(23)22(19)13(17)11-8-10(20)6-7-12(11)26-4/h6-8,13H,9H2,1-5H3/t13?,17-,18-,19-/m0/s1
InChIKeyDYKPRCMEWPJTHY-WRCSZKBWSA-N
MW501.42 g/mol
LogP3.19
Rot. Bonds3

About methyl (1S,3S,7S)-4-(5-bromo-2-methoxyphenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carboxylate

methyl (1S,3S,7S)-4-(5-bromo-2-methoxyphenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carboxylate (PubChem CID 118440230) has the molecular formula C19H21BrN2O5S2 and a molecular weight of 501.42 g/mol. Its IUPAC name is methyl (1S,3S,7S)-4-(5-bromo-2-methoxyphenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S,7S)-4-(5-bromo-2-methoxyphenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carboxylate
PubChem CID118440230
Molecular FormulaC19H21BrN2O5S2
Molecular Weight501.42 g/mol
Exact Mass500.01
IUPAC Namemethyl (1S,3S,7S)-4-(5-bromo-2-methoxyphenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carboxylate
SMILESCOC(=O)[C@@]1(C)C[C@@]23SS[C@@](C)(C(=O)N2C1c1cc(Br)ccc1OC)N(C)C3=O
InChIInChI=1S/C19H21BrN2O5S2/c1-17(16(25)27-5)9-19-15(24)21(3)18(2,28-29-19)14(23)22(19)13(17)11-8-10(20)6-7-12(11)26-4/h6-8,13H,9H2,1-5H3/t13?,17-,18-,19-/m0/s1
InChIKeyDYKPRCMEWPJTHY-WRCSZKBWSA-N
XLogP3.19
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.42
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (1S,3S,7S)-4-(5-bromo-2-methoxyphenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S,7S)-4-(5-bromo-2-methoxyphenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carboxylate?
The IUPAC name of methyl (1S,3S,7S)-4-(5-bromo-2-methoxyphenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carboxylate (CID 118440230) is methyl (1S,3S,7S)-4-(5-bromo-2-methoxyphenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carboxylate.
What is the SMILES notation for methyl (1S,3S,7S)-4-(5-bromo-2-methoxyphenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carboxylate?
The canonical SMILES for methyl (1S,3S,7S)-4-(5-bromo-2-methoxyphenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carboxylate is COC(=O)[C@@]1(C)C[C@@]23SS[C@@](C)(C(=O)N2C1c1cc(Br)ccc1OC)N(C)C3=O.
What is the InChIKey of methyl (1S,3S,7S)-4-(5-bromo-2-methoxyphenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carboxylate?
The InChIKey is DYKPRCMEWPJTHY-WRCSZKBWSA-N. The full InChI is InChI=1S/C19H21BrN2O5S2/c1-17(16(25)27-5)9-19-15(24)21(3)18(2,28-29-19)14(23)22(19)13(17)11-8-10(20)6-7-12(11)26-4/h6-8,13H,9H2,1-5H3/t13?,17-,18-,19-/m0/s1.
What are the key properties of methyl (1S,3S,7S)-4-(5-bromo-2-methoxyphenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carboxylate?
methyl (1S,3S,7S)-4-(5-bromo-2-methoxyphenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carboxylate has a molecular weight of 501.42 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S,7S)-4-(5-bromo-2-methoxyphenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carboxylate is sourced from PubChem (CID 118440230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).