[(1S,9R,13R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] pyridine-3-carboxylate

C28H30N2O2 — CID 3048029

IUPAC[(1S,9R,13R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] pyridine-3-carboxylate
SMILESC[C@H]1[C@H]2Cc3ccc(OC(=O)c4cccnc4)cc3[C@@]1(C)CCN2CCc1ccccc1
InChIInChI=1S/C28H30N2O2/c1-20-26-17-22-10-11-24(32-27(31)23-9-6-14-29-19-23)18-25(22)28(20,2)13-16-30(26)15-12-21-7-4-3-5-8-21/h3-11,14,18-20,26H,12-13,15-17H2,1-2H3/t20-,26+,28-/m0/s1
InChIKeyIXBOJGHLETUNTB-GFNGZDJJSA-N
MW426.56 g/mol
LogP5.07
Rot. Bonds5

About [(1S,9R,13R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] pyridine-3-carboxylate

[(1S,9R,13R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] pyridine-3-carboxylate (PubChem CID 3048029) has the molecular formula C28H30N2O2 and a molecular weight of 426.56 g/mol. Its IUPAC name is [(1S,9R,13R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[(1S,9R,13R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] pyridine-3-carboxylate
PubChem CID3048029
Molecular FormulaC28H30N2O2
Molecular Weight426.56 g/mol
Exact Mass426.23
IUPAC Name[(1S,9R,13R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] pyridine-3-carboxylate
SMILESC[C@H]1[C@H]2Cc3ccc(OC(=O)c4cccnc4)cc3[C@@]1(C)CCN2CCc1ccccc1
InChIInChI=1S/C28H30N2O2/c1-20-26-17-22-10-11-24(32-27(31)23-9-6-14-29-19-23)18-25(22)28(20,2)13-16-30(26)15-12-21-7-4-3-5-8-21/h3-11,14,18-20,26H,12-13,15-17H2,1-2H3/t20-,26+,28-/m0/s1
InChIKeyIXBOJGHLETUNTB-GFNGZDJJSA-N
XLogP5.07
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,9R,13R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,9R,13R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] pyridine-3-carboxylate?
The IUPAC name of [(1S,9R,13R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] pyridine-3-carboxylate (CID 3048029) is [(1S,9R,13R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] pyridine-3-carboxylate.
What is the SMILES notation for [(1S,9R,13R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] pyridine-3-carboxylate?
The canonical SMILES for [(1S,9R,13R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] pyridine-3-carboxylate is C[C@H]1[C@H]2Cc3ccc(OC(=O)c4cccnc4)cc3[C@@]1(C)CCN2CCc1ccccc1.
What is the InChIKey of [(1S,9R,13R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] pyridine-3-carboxylate?
The InChIKey is IXBOJGHLETUNTB-GFNGZDJJSA-N. The full InChI is InChI=1S/C28H30N2O2/c1-20-26-17-22-10-11-24(32-27(31)23-9-6-14-29-19-23)18-25(22)28(20,2)13-16-30(26)15-12-21-7-4-3-5-8-21/h3-11,14,18-20,26H,12-13,15-17H2,1-2H3/t20-,26+,28-/m0/s1.
What are the key properties of [(1S,9R,13R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] pyridine-3-carboxylate?
[(1S,9R,13R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] pyridine-3-carboxylate has a molecular weight of 426.56 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,9R,13R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] pyridine-3-carboxylate is sourced from PubChem (CID 3048029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).