N-ethyl-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

C25H32N2O2 — CID 52944576

IUPACN-ethyl-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
SMILESCCN(C(=O)CCN1C[C@H](C)[C@@]2(C)C[C@H]1Cc1ccc(O)cc12)c1ccccc1
InChIInChI=1S/C25H32N2O2/c1-4-27(20-8-6-5-7-9-20)24(29)12-13-26-17-18(2)25(3)16-21(26)14-19-10-11-22(28)15-23(19)25/h5-11,15,18,21,28H,4,12-14,16-17H2,1-3H3/t18-,21+,25+/m0/s1
InChIKeyUDQSZJJRSSSWTO-NXQMDHLFSA-N
MW392.54 g/mol
LogP4.36
Rot. Bonds5

About N-ethyl-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

N-ethyl-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 52944576) has the molecular formula C25H32N2O2 and a molecular weight of 392.54 g/mol. Its IUPAC name is N-ethyl-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 NameN-ethyl-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 CID52944576
Molecular FormulaC25H32N2O2
Molecular Weight392.54 g/mol
Exact Mass392.25
IUPAC NameN-ethyl-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
SMILESCCN(C(=O)CCN1C[C@H](C)[C@@]2(C)C[C@H]1Cc1ccc(O)cc12)c1ccccc1
InChIInChI=1S/C25H32N2O2/c1-4-27(20-8-6-5-7-9-20)24(29)12-13-26-17-18(2)25(3)16-21(26)14-19-10-11-22(28)15-23(19)25/h5-11,15,18,21,28H,4,12-14,16-17H2,1-3H3/t18-,21+,25+/m0/s1
InChIKeyUDQSZJJRSSSWTO-NXQMDHLFSA-N
XLogP4.36
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-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 N-ethyl-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 52944576) is N-ethyl-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 N-ethyl-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 N-ethyl-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 CCN(C(=O)CCN1C[C@H](C)[C@@]2(C)C[C@H]1Cc1ccc(O)cc12)c1ccccc1.
What is the InChIKey of N-ethyl-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 UDQSZJJRSSSWTO-NXQMDHLFSA-N. The full InChI is InChI=1S/C25H32N2O2/c1-4-27(20-8-6-5-7-9-20)24(29)12-13-26-17-18(2)25(3)16-21(26)14-19-10-11-22(28)15-23(19)25/h5-11,15,18,21,28H,4,12-14,16-17H2,1-3H3/t18-,21+,25+/m0/s1.
What are the key properties of N-ethyl-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?
N-ethyl-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 392.54 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-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 52944576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).