(1R,9R,13E)-13-ethylidene-11-methyl-1-[(4-methyl-2-pyridinyl)amino]-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one

C21H23N3O — CID 164627841

IUPAC(1R,9R,13E)-13-ethylidene-11-methyl-1-[(4-methyl-2-pyridinyl)amino]-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one
SMILESC/C=C1\[C@H]2C=C(C)C[C@]1(Nc1cc(C)ccn1)c1ccc(=O)[nH]c1C2
InChIInChI=1S/C21H23N3O/c1-4-16-15-9-14(3)12-21(16,24-19-10-13(2)7-8-22-19)17-5-6-20(25)23-18(17)11-15/h4-10,15H,11-12H2,1-3H3,(H,22,24)(H,23,25)/b16-4+/t15-,21+/m0/s1
InChIKeyFQJGOPYSJNVAKP-MEKFFGMDSA-N
MW333.44 g/mol
LogP3.85
Rot. Bonds2

About (1R,9R,13E)-13-ethylidene-11-methyl-1-[(4-methyl-2-pyridinyl)amino]-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one

(1R,9R,13E)-13-ethylidene-11-methyl-1-[(4-methyl-2-pyridinyl)amino]-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one (PubChem CID 164627841) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is (1R,9R,13E)-13-ethylidene-11-methyl-1-[(4-methyl-2-pyridinyl)amino]-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one.

Molecular Properties

Compound Name(1R,9R,13E)-13-ethylidene-11-methyl-1-[(4-methyl-2-pyridinyl)amino]-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one
PubChem CID164627841
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name(1R,9R,13E)-13-ethylidene-11-methyl-1-[(4-methyl-2-pyridinyl)amino]-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one
SMILESC/C=C1\[C@H]2C=C(C)C[C@]1(Nc1cc(C)ccn1)c1ccc(=O)[nH]c1C2
InChIInChI=1S/C21H23N3O/c1-4-16-15-9-14(3)12-21(16,24-19-10-13(2)7-8-22-19)17-5-6-20(25)23-18(17)11-15/h4-10,15H,11-12H2,1-3H3,(H,22,24)(H,23,25)/b16-4+/t15-,21+/m0/s1
InChIKeyFQJGOPYSJNVAKP-MEKFFGMDSA-N
XLogP3.85
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,9R,13E)-13-ethylidene-11-methyl-1-[(4-methyl-2-pyridinyl)amino]-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9R,13E)-13-ethylidene-11-methyl-1-[(4-methyl-2-pyridinyl)amino]-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one?
The IUPAC name of (1R,9R,13E)-13-ethylidene-11-methyl-1-[(4-methyl-2-pyridinyl)amino]-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one (CID 164627841) is (1R,9R,13E)-13-ethylidene-11-methyl-1-[(4-methyl-2-pyridinyl)amino]-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one.
What is the SMILES notation for (1R,9R,13E)-13-ethylidene-11-methyl-1-[(4-methyl-2-pyridinyl)amino]-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one?
The canonical SMILES for (1R,9R,13E)-13-ethylidene-11-methyl-1-[(4-methyl-2-pyridinyl)amino]-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one is C/C=C1\[C@H]2C=C(C)C[C@]1(Nc1cc(C)ccn1)c1ccc(=O)[nH]c1C2.
What is the InChIKey of (1R,9R,13E)-13-ethylidene-11-methyl-1-[(4-methyl-2-pyridinyl)amino]-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one?
The InChIKey is FQJGOPYSJNVAKP-MEKFFGMDSA-N. The full InChI is InChI=1S/C21H23N3O/c1-4-16-15-9-14(3)12-21(16,24-19-10-13(2)7-8-22-19)17-5-6-20(25)23-18(17)11-15/h4-10,15H,11-12H2,1-3H3,(H,22,24)(H,23,25)/b16-4+/t15-,21+/m0/s1.
What are the key properties of (1R,9R,13E)-13-ethylidene-11-methyl-1-[(4-methyl-2-pyridinyl)amino]-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one?
(1R,9R,13E)-13-ethylidene-11-methyl-1-[(4-methyl-2-pyridinyl)amino]-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one has a molecular weight of 333.44 g/mol, XLogP of 3.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,13E)-13-ethylidene-11-methyl-1-[(4-methyl-2-pyridinyl)amino]-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one is sourced from PubChem (CID 164627841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).