(9S,11R,13S,17R)-5-methoxy-11-methyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadeca-2(7),3,5-triene

C17H24N2O — CID 135028099

IUPAC(9S,11R,13S,17R)-5-methoxy-11-methyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadeca-2(7),3,5-triene
SMILESCOc1ccc2c(n1)C[C@@H]1C[C@@H](C)C[C@@H]3NCC2C[C@H]13
InChIInChI=1S/C17H24N2O/c1-10-5-11-8-16-13(3-4-17(19-16)20-2)12-7-14(11)15(6-10)18-9-12/h3-4,10-12,14-15,18H,5-9H2,1-2H3/t10-,11+,12?,14-,15+/m1/s1
InChIKeyGOBXVAJOJVIUCZ-AAQXDXKCSA-N
MW272.39 g/mol
LogP2.75
Rot. Bonds1

About (9S,11R,13S,17R)-5-methoxy-11-methyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadeca-2(7),3,5-triene

(9S,11R,13S,17R)-5-methoxy-11-methyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadeca-2(7),3,5-triene (PubChem CID 135028099) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is (9S,11R,13S,17R)-5-methoxy-11-methyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadeca-2(7),3,5-triene.

Molecular Properties

Compound Name(9S,11R,13S,17R)-5-methoxy-11-methyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadeca-2(7),3,5-triene
PubChem CID135028099
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name(9S,11R,13S,17R)-5-methoxy-11-methyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadeca-2(7),3,5-triene
SMILESCOc1ccc2c(n1)C[C@@H]1C[C@@H](C)C[C@@H]3NCC2C[C@H]13
InChIInChI=1S/C17H24N2O/c1-10-5-11-8-16-13(3-4-17(19-16)20-2)12-7-14(11)15(6-10)18-9-12/h3-4,10-12,14-15,18H,5-9H2,1-2H3/t10-,11+,12?,14-,15+/m1/s1
InChIKeyGOBXVAJOJVIUCZ-AAQXDXKCSA-N
XLogP2.75
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (9S,11R,13S,17R)-5-methoxy-11-methyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadeca-2(7),3,5-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S,11R,13S,17R)-5-methoxy-11-methyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadeca-2(7),3,5-triene?
The IUPAC name of (9S,11R,13S,17R)-5-methoxy-11-methyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadeca-2(7),3,5-triene (CID 135028099) is (9S,11R,13S,17R)-5-methoxy-11-methyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadeca-2(7),3,5-triene.
What is the SMILES notation for (9S,11R,13S,17R)-5-methoxy-11-methyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadeca-2(7),3,5-triene?
The canonical SMILES for (9S,11R,13S,17R)-5-methoxy-11-methyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadeca-2(7),3,5-triene is COc1ccc2c(n1)C[C@@H]1C[C@@H](C)C[C@@H]3NCC2C[C@H]13.
What is the InChIKey of (9S,11R,13S,17R)-5-methoxy-11-methyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadeca-2(7),3,5-triene?
The InChIKey is GOBXVAJOJVIUCZ-AAQXDXKCSA-N. The full InChI is InChI=1S/C17H24N2O/c1-10-5-11-8-16-13(3-4-17(19-16)20-2)12-7-14(11)15(6-10)18-9-12/h3-4,10-12,14-15,18H,5-9H2,1-2H3/t10-,11+,12?,14-,15+/m1/s1.
What are the key properties of (9S,11R,13S,17R)-5-methoxy-11-methyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadeca-2(7),3,5-triene?
(9S,11R,13S,17R)-5-methoxy-11-methyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadeca-2(7),3,5-triene has a molecular weight of 272.39 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,11R,13S,17R)-5-methoxy-11-methyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadeca-2(7),3,5-triene is sourced from PubChem (CID 135028099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).