3-[(1R,9R,12R)-4-hydroxy-1,12-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-phenylpropanamide

C23H28N2O2 — CID 52945160

IUPAC3-[(1R,9R,12R)-4-hydroxy-1,12-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-phenylpropanamide
SMILESC[C@H]1CN(CCC(=O)Nc2ccccc2)[C@@H]2Cc3ccc(O)cc3[C@]1(C)C2
InChIInChI=1S/C23H28N2O2/c1-16-15-25(11-10-22(27)24-18-6-4-3-5-7-18)19-12-17-8-9-20(26)13-21(17)23(16,2)14-19/h3-9,13,16,19,26H,10-12,14-15H2,1-2H3,(H,24,27)/t16-,19+,23+/m0/s1
InChIKeyZQHXSPSYXBMABX-XKDCRVNJSA-N
MW364.49 g/mol
LogP3.95
Rot. Bonds4

About 3-[(1R,9R,12R)-4-hydroxy-1,12-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-phenylpropanamide

3-[(1R,9R,12R)-4-hydroxy-1,12-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-phenylpropanamide (PubChem CID 52945160) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 3-[(1R,9R,12R)-4-hydroxy-1,12-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-phenylpropanamide.

Molecular Properties

Compound Name3-[(1R,9R,12R)-4-hydroxy-1,12-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-phenylpropanamide
PubChem CID52945160
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Name3-[(1R,9R,12R)-4-hydroxy-1,12-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-phenylpropanamide
SMILESC[C@H]1CN(CCC(=O)Nc2ccccc2)[C@@H]2Cc3ccc(O)cc3[C@]1(C)C2
InChIInChI=1S/C23H28N2O2/c1-16-15-25(11-10-22(27)24-18-6-4-3-5-7-18)19-12-17-8-9-20(26)13-21(17)23(16,2)14-19/h3-9,13,16,19,26H,10-12,14-15H2,1-2H3,(H,24,27)/t16-,19+,23+/m0/s1
InChIKeyZQHXSPSYXBMABX-XKDCRVNJSA-N
XLogP3.95
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(1R,9R,12R)-4-hydroxy-1,12-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-phenylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,9R,12R)-4-hydroxy-1,12-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-phenylpropanamide?
The IUPAC name of 3-[(1R,9R,12R)-4-hydroxy-1,12-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-phenylpropanamide (CID 52945160) is 3-[(1R,9R,12R)-4-hydroxy-1,12-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-phenylpropanamide.
What is the SMILES notation for 3-[(1R,9R,12R)-4-hydroxy-1,12-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-phenylpropanamide?
The canonical SMILES for 3-[(1R,9R,12R)-4-hydroxy-1,12-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-phenylpropanamide is C[C@H]1CN(CCC(=O)Nc2ccccc2)[C@@H]2Cc3ccc(O)cc3[C@]1(C)C2.
What is the InChIKey of 3-[(1R,9R,12R)-4-hydroxy-1,12-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-phenylpropanamide?
The InChIKey is ZQHXSPSYXBMABX-XKDCRVNJSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-16-15-25(11-10-22(27)24-18-6-4-3-5-7-18)19-12-17-8-9-20(26)13-21(17)23(16,2)14-19/h3-9,13,16,19,26H,10-12,14-15H2,1-2H3,(H,24,27)/t16-,19+,23+/m0/s1.
What are the key properties of 3-[(1R,9R,12R)-4-hydroxy-1,12-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-phenylpropanamide?
3-[(1R,9R,12R)-4-hydroxy-1,12-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-phenylpropanamide has a molecular weight of 364.49 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,9R,12R)-4-hydroxy-1,12-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-phenylpropanamide is sourced from PubChem (CID 52945160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).