[7-methoxy-12-methyl-11-(2-methylsulfanylethoxy)-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate

C18H23N3O6S — CID 14447292

IUPAC[7-methoxy-12-methyl-11-(2-methylsulfanylethoxy)-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate
SMILESCOC12C(COC(N)=O)C3=C(C(=O)C(C)=C(OCCSC)C3=O)N1CC1NC12
InChIInChI=1S/C18H23N3O6S/c1-8-13(22)12-11(14(23)15(8)26-4-5-28-3)9(7-27-17(19)24)18(25-2)16-10(20-16)6-21(12)18/h9-10,16,20H,4-7H2,1-3H3,(H2,19,24)
InChIKeyAWIRQPWRQMSSJK-UHFFFAOYSA-N
MW409.46 g/mol
LogP-0.23
Rot. Bonds7

About [7-methoxy-12-methyl-11-(2-methylsulfanylethoxy)-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate

[7-methoxy-12-methyl-11-(2-methylsulfanylethoxy)-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate (PubChem CID 14447292) has the molecular formula C18H23N3O6S and a molecular weight of 409.46 g/mol. Its IUPAC name is [7-methoxy-12-methyl-11-(2-methylsulfanylethoxy)-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate.

Molecular Properties

Compound Name[7-methoxy-12-methyl-11-(2-methylsulfanylethoxy)-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate
PubChem CID14447292
Molecular FormulaC18H23N3O6S
Molecular Weight409.46 g/mol
Exact Mass409.13
IUPAC Name[7-methoxy-12-methyl-11-(2-methylsulfanylethoxy)-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate
SMILESCOC12C(COC(N)=O)C3=C(C(=O)C(C)=C(OCCSC)C3=O)N1CC1NC12
InChIInChI=1S/C18H23N3O6S/c1-8-13(22)12-11(14(23)15(8)26-4-5-28-3)9(7-27-17(19)24)18(25-2)16-10(20-16)6-21(12)18/h9-10,16,20H,4-7H2,1-3H3,(H2,19,24)
InChIKeyAWIRQPWRQMSSJK-UHFFFAOYSA-N
XLogP-0.23
TPSA130.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-methoxy-12-methyl-11-(2-methylsulfanylethoxy)-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate?
The IUPAC name of [7-methoxy-12-methyl-11-(2-methylsulfanylethoxy)-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate (CID 14447292) is [7-methoxy-12-methyl-11-(2-methylsulfanylethoxy)-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate.
What is the SMILES notation for [7-methoxy-12-methyl-11-(2-methylsulfanylethoxy)-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate?
The canonical SMILES for [7-methoxy-12-methyl-11-(2-methylsulfanylethoxy)-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate is COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(OCCSC)C3=O)N1CC1NC12.
What is the InChIKey of [7-methoxy-12-methyl-11-(2-methylsulfanylethoxy)-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate?
The InChIKey is AWIRQPWRQMSSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O6S/c1-8-13(22)12-11(14(23)15(8)26-4-5-28-3)9(7-27-17(19)24)18(25-2)16-10(20-16)6-21(12)18/h9-10,16,20H,4-7H2,1-3H3,(H2,19,24).
What are the key properties of [7-methoxy-12-methyl-11-(2-methylsulfanylethoxy)-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate?
[7-methoxy-12-methyl-11-(2-methylsulfanylethoxy)-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate has a molecular weight of 409.46 g/mol, XLogP of -0.23, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-methoxy-12-methyl-11-(2-methylsulfanylethoxy)-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate is sourced from PubChem (CID 14447292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).