(1R,9S,11R,13E)-1-amino-13-(2-hydroxyethylidene)-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3-dien-5-one

C15H20N2O2 — CID 162654463

IUPAC(1R,9S,11R,13E)-1-amino-13-(2-hydroxyethylidene)-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3-dien-5-one
SMILESC[C@@H]1C[C@H]2Cc3[nH]c(=O)ccc3[C@@](N)(C1)/C2=C/CO
InChIInChI=1S/C15H20N2O2/c1-9-6-10-7-13-12(2-3-14(19)17-13)15(16,8-9)11(10)4-5-18/h2-4,9-10,18H,5-8,16H2,1H3,(H,17,19)/b11-4+/t9-,10+,15-/m1/s1
InChIKeyPYKYIMCTZCJSJP-QDXUNGBRSA-N
MW260.34 g/mol
LogP1.05
Rot. Bonds1

About (1R,9S,11R,13E)-1-amino-13-(2-hydroxyethylidene)-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3-dien-5-one

(1R,9S,11R,13E)-1-amino-13-(2-hydroxyethylidene)-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3-dien-5-one (PubChem CID 162654463) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is (1R,9S,11R,13E)-1-amino-13-(2-hydroxyethylidene)-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3-dien-5-one.

Molecular Properties

Compound Name(1R,9S,11R,13E)-1-amino-13-(2-hydroxyethylidene)-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3-dien-5-one
PubChem CID162654463
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name(1R,9S,11R,13E)-1-amino-13-(2-hydroxyethylidene)-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3-dien-5-one
SMILESC[C@@H]1C[C@H]2Cc3[nH]c(=O)ccc3[C@@](N)(C1)/C2=C/CO
InChIInChI=1S/C15H20N2O2/c1-9-6-10-7-13-12(2-3-14(19)17-13)15(16,8-9)11(10)4-5-18/h2-4,9-10,18H,5-8,16H2,1H3,(H,17,19)/b11-4+/t9-,10+,15-/m1/s1
InChIKeyPYKYIMCTZCJSJP-QDXUNGBRSA-N
XLogP1.05
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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,9S,11R,13E)-1-amino-13-(2-hydroxyethylidene)-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3-dien-5-one?
The IUPAC name of (1R,9S,11R,13E)-1-amino-13-(2-hydroxyethylidene)-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3-dien-5-one (CID 162654463) is (1R,9S,11R,13E)-1-amino-13-(2-hydroxyethylidene)-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3-dien-5-one.
What is the SMILES notation for (1R,9S,11R,13E)-1-amino-13-(2-hydroxyethylidene)-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3-dien-5-one?
The canonical SMILES for (1R,9S,11R,13E)-1-amino-13-(2-hydroxyethylidene)-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3-dien-5-one is C[C@@H]1C[C@H]2Cc3[nH]c(=O)ccc3[C@@](N)(C1)/C2=C/CO.
What is the InChIKey of (1R,9S,11R,13E)-1-amino-13-(2-hydroxyethylidene)-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3-dien-5-one?
The InChIKey is PYKYIMCTZCJSJP-QDXUNGBRSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-9-6-10-7-13-12(2-3-14(19)17-13)15(16,8-9)11(10)4-5-18/h2-4,9-10,18H,5-8,16H2,1H3,(H,17,19)/b11-4+/t9-,10+,15-/m1/s1.
What are the key properties of (1R,9S,11R,13E)-1-amino-13-(2-hydroxyethylidene)-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3-dien-5-one?
(1R,9S,11R,13E)-1-amino-13-(2-hydroxyethylidene)-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3-dien-5-one has a molecular weight of 260.34 g/mol, XLogP of 1.05, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,11R,13E)-1-amino-13-(2-hydroxyethylidene)-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3-dien-5-one is sourced from PubChem (CID 162654463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).