(1R,9R,13R)-13-ethenyl-11-methyl-1-(methylamino)-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one

C16H20N2O — CID 10264399

IUPAC(1R,9R,13R)-13-ethenyl-11-methyl-1-(methylamino)-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one
SMILESC=C[C@@H]1[C@H]2C=C(C)C[C@]1(NC)c1ccc(=O)[nH]c1C2
InChIInChI=1S/C16H20N2O/c1-4-12-11-7-10(2)9-16(12,17-3)13-5-6-15(19)18-14(13)8-11/h4-7,11-12,17H,1,8-9H2,2-3H3,(H,18,19)/t11-,12+,16+/m0/s1
InChIKeyGSNAOXZKMHHMJN-HWWQOWPSSA-N
MW256.35 g/mol
LogP2.11
Rot. Bonds2

About (1R,9R,13R)-13-ethenyl-11-methyl-1-(methylamino)-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one

(1R,9R,13R)-13-ethenyl-11-methyl-1-(methylamino)-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one (PubChem CID 10264399) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is (1R,9R,13R)-13-ethenyl-11-methyl-1-(methylamino)-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one.

Molecular Properties

Compound Name(1R,9R,13R)-13-ethenyl-11-methyl-1-(methylamino)-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one
PubChem CID10264399
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name(1R,9R,13R)-13-ethenyl-11-methyl-1-(methylamino)-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one
SMILESC=C[C@@H]1[C@H]2C=C(C)C[C@]1(NC)c1ccc(=O)[nH]c1C2
InChIInChI=1S/C16H20N2O/c1-4-12-11-7-10(2)9-16(12,17-3)13-5-6-15(19)18-14(13)8-11/h4-7,11-12,17H,1,8-9H2,2-3H3,(H,18,19)/t11-,12+,16+/m0/s1
InChIKeyGSNAOXZKMHHMJN-HWWQOWPSSA-N
XLogP2.11
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (1R,9R,13R)-13-ethenyl-11-methyl-1-(methylamino)-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one?
The IUPAC name of (1R,9R,13R)-13-ethenyl-11-methyl-1-(methylamino)-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one (CID 10264399) is (1R,9R,13R)-13-ethenyl-11-methyl-1-(methylamino)-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one.
What is the SMILES notation for (1R,9R,13R)-13-ethenyl-11-methyl-1-(methylamino)-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one?
The canonical SMILES for (1R,9R,13R)-13-ethenyl-11-methyl-1-(methylamino)-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one is C=C[C@@H]1[C@H]2C=C(C)C[C@]1(NC)c1ccc(=O)[nH]c1C2.
What is the InChIKey of (1R,9R,13R)-13-ethenyl-11-methyl-1-(methylamino)-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one?
The InChIKey is GSNAOXZKMHHMJN-HWWQOWPSSA-N. The full InChI is InChI=1S/C16H20N2O/c1-4-12-11-7-10(2)9-16(12,17-3)13-5-6-15(19)18-14(13)8-11/h4-7,11-12,17H,1,8-9H2,2-3H3,(H,18,19)/t11-,12+,16+/m0/s1.
What are the key properties of (1R,9R,13R)-13-ethenyl-11-methyl-1-(methylamino)-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one?
(1R,9R,13R)-13-ethenyl-11-methyl-1-(methylamino)-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one has a molecular weight of 256.35 g/mol, XLogP of 2.11, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,13R)-13-ethenyl-11-methyl-1-(methylamino)-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one is sourced from PubChem (CID 10264399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).