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

C21H23N3O2 — CID 164611361

IUPAC(1R,9R,13E)-13-ethylidene-1-[(3-methoxy-2-pyridinyl)amino]-11-methyl-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(Nc1ncccc1OC)c1ccc(=O)[nH]c1C2
InChIInChI=1S/C21H23N3O2/c1-4-15-14-10-13(2)12-21(15,16-7-8-19(25)23-17(16)11-14)24-20-18(26-3)6-5-9-22-20/h4-10,14H,11-12H2,1-3H3,(H,22,24)(H,23,25)/b15-4+/t14-,21+/m0/s1
InChIKeyLCXQAIAQXXOBEU-MSUXBGQESA-N
MW349.43 g/mol
LogP3.55
Rot. Bonds3

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

(1R,9R,13E)-13-ethylidene-1-[(3-methoxy-2-pyridinyl)amino]-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one (PubChem CID 164611361) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is (1R,9R,13E)-13-ethylidene-1-[(3-methoxy-2-pyridinyl)amino]-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one.

Molecular Properties

Compound Name(1R,9R,13E)-13-ethylidene-1-[(3-methoxy-2-pyridinyl)amino]-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one
PubChem CID164611361
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name(1R,9R,13E)-13-ethylidene-1-[(3-methoxy-2-pyridinyl)amino]-11-methyl-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(Nc1ncccc1OC)c1ccc(=O)[nH]c1C2
InChIInChI=1S/C21H23N3O2/c1-4-15-14-10-13(2)12-21(15,16-7-8-19(25)23-17(16)11-14)24-20-18(26-3)6-5-9-22-20/h4-10,14H,11-12H2,1-3H3,(H,22,24)(H,23,25)/b15-4+/t14-,21+/m0/s1
InChIKeyLCXQAIAQXXOBEU-MSUXBGQESA-N
XLogP3.55
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,9R,13E)-13-ethylidene-1-[(3-methoxy-2-pyridinyl)amino]-11-methyl-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-1-[(3-methoxy-2-pyridinyl)amino]-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one?
The IUPAC name of (1R,9R,13E)-13-ethylidene-1-[(3-methoxy-2-pyridinyl)amino]-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one (CID 164611361) is (1R,9R,13E)-13-ethylidene-1-[(3-methoxy-2-pyridinyl)amino]-11-methyl-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-1-[(3-methoxy-2-pyridinyl)amino]-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one?
The canonical SMILES for (1R,9R,13E)-13-ethylidene-1-[(3-methoxy-2-pyridinyl)amino]-11-methyl-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(Nc1ncccc1OC)c1ccc(=O)[nH]c1C2.
What is the InChIKey of (1R,9R,13E)-13-ethylidene-1-[(3-methoxy-2-pyridinyl)amino]-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one?
The InChIKey is LCXQAIAQXXOBEU-MSUXBGQESA-N. The full InChI is InChI=1S/C21H23N3O2/c1-4-15-14-10-13(2)12-21(15,16-7-8-19(25)23-17(16)11-14)24-20-18(26-3)6-5-9-22-20/h4-10,14H,11-12H2,1-3H3,(H,22,24)(H,23,25)/b15-4+/t14-,21+/m0/s1.
What are the key properties of (1R,9R,13E)-13-ethylidene-1-[(3-methoxy-2-pyridinyl)amino]-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one?
(1R,9R,13E)-13-ethylidene-1-[(3-methoxy-2-pyridinyl)amino]-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one has a molecular weight of 349.43 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,13E)-13-ethylidene-1-[(3-methoxy-2-pyridinyl)amino]-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one is sourced from PubChem (CID 164611361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).