[(1S,9R)-13-ethyl-6-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-phenylmethanone

C23H27NO2 — CID 126494141

IUPAC[(1S,9R)-13-ethyl-6-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-phenylmethanone
SMILESCCC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)c1ccccc1
InChIInChI=1S/C23H27NO2/c1-4-22(2)20-15-17-18(11-8-12-19(17)25)23(22,3)13-14-24(20)21(26)16-9-6-5-7-10-16/h5-12,20,25H,4,13-15H2,1-3H3/t20-,22?,23+/m1/s1
InChIKeyVWEYHTGDWAFSRW-FQXDTITESA-N
MW349.47 g/mol
LogP4.54
Rot. Bonds2

About [(1S,9R)-13-ethyl-6-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-phenylmethanone

[(1S,9R)-13-ethyl-6-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-phenylmethanone (PubChem CID 126494141) has the molecular formula C23H27NO2 and a molecular weight of 349.47 g/mol. Its IUPAC name is [(1S,9R)-13-ethyl-6-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-phenylmethanone.

Molecular Properties

Compound Name[(1S,9R)-13-ethyl-6-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-phenylmethanone
PubChem CID126494141
Molecular FormulaC23H27NO2
Molecular Weight349.47 g/mol
Exact Mass349.20
IUPAC Name[(1S,9R)-13-ethyl-6-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-phenylmethanone
SMILESCCC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)c1ccccc1
InChIInChI=1S/C23H27NO2/c1-4-22(2)20-15-17-18(11-8-12-19(17)25)23(22,3)13-14-24(20)21(26)16-9-6-5-7-10-16/h5-12,20,25H,4,13-15H2,1-3H3/t20-,22?,23+/m1/s1
InChIKeyVWEYHTGDWAFSRW-FQXDTITESA-N
XLogP4.54
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(1S,9R)-13-ethyl-6-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-phenylmethanone with MolForge

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Related Compounds

[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(3-methylphenyl)methanone
CID 58375153
4-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]-N,N-dimethylbenzamide
CID 67344356
2H-benzotriazol-5-yl-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 67343587
[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(4-piperazin-1-ylphenyl)methanone
CID 143805230
[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 58374976
[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-[(1S,9S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 58374936
1,3-benzothiazol-6-yl-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 67343259
2,3-dihydro-1,4-benzodioxin-6-yl-[(9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 126493982
1,3-benzothiazol-5-yl-[(9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 126494046
[(9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(1H-indol-5-yl)methanone
CID 126494195
1-benzothiophen-3-yl-(6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)methanone
CID 74830043
[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 70666249

Frequently Asked Questions

What is the IUPAC name of [(1S,9R)-13-ethyl-6-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-phenylmethanone?
The IUPAC name of [(1S,9R)-13-ethyl-6-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-phenylmethanone (CID 126494141) is [(1S,9R)-13-ethyl-6-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-phenylmethanone.
What is the SMILES notation for [(1S,9R)-13-ethyl-6-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-phenylmethanone?
The canonical SMILES for [(1S,9R)-13-ethyl-6-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-phenylmethanone is CCC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)c1ccccc1.
What is the InChIKey of [(1S,9R)-13-ethyl-6-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-phenylmethanone?
The InChIKey is VWEYHTGDWAFSRW-FQXDTITESA-N. The full InChI is InChI=1S/C23H27NO2/c1-4-22(2)20-15-17-18(11-8-12-19(17)25)23(22,3)13-14-24(20)21(26)16-9-6-5-7-10-16/h5-12,20,25H,4,13-15H2,1-3H3/t20-,22?,23+/m1/s1.
What are the key properties of [(1S,9R)-13-ethyl-6-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-phenylmethanone?
[(1S,9R)-13-ethyl-6-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-phenylmethanone has a molecular weight of 349.47 g/mol, XLogP of 4.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,9R)-13-ethyl-6-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-phenylmethanone is sourced from PubChem (CID 126494141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).