[(1S,8R)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-[4-(diethylamino)-2-hydroxyphenyl]methanone

C21H30N2O2 — CID 97315260

IUPAC[(1S,8R)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-[4-(diethylamino)-2-hydroxyphenyl]methanone
SMILESCCN(CC)c1ccc(C(=O)N2CC3C[C@@H]4CC2C[C@H](C3)C4)c(O)c1
InChIInChI=1S/C21H30N2O2/c1-3-22(4-2)17-5-6-19(20(24)12-17)21(25)23-13-16-8-14-7-15(9-16)11-18(23)10-14/h5-6,12,14-16,18,24H,3-4,7-11,13H2,1-2H3/t14-,15+,16?,18?
InChIKeyIBIGGDUYKLXMNF-SFYZZRBRSA-N
MW342.48 g/mol
LogP3.89
Rot. Bonds4

About [(1S,8R)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-[4-(diethylamino)-2-hydroxyphenyl]methanone

[(1S,8R)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-[4-(diethylamino)-2-hydroxyphenyl]methanone (PubChem CID 97315260) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is [(1S,8R)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-[4-(diethylamino)-2-hydroxyphenyl]methanone.

Molecular Properties

Compound Name[(1S,8R)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-[4-(diethylamino)-2-hydroxyphenyl]methanone
PubChem CID97315260
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name[(1S,8R)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-[4-(diethylamino)-2-hydroxyphenyl]methanone
SMILESCCN(CC)c1ccc(C(=O)N2CC3C[C@@H]4CC2C[C@H](C3)C4)c(O)c1
InChIInChI=1S/C21H30N2O2/c1-3-22(4-2)17-5-6-19(20(24)12-17)21(25)23-13-16-8-14-7-15(9-16)11-18(23)10-14/h5-6,12,14-16,18,24H,3-4,7-11,13H2,1-2H3/t14-,15+,16?,18?
InChIKeyIBIGGDUYKLXMNF-SFYZZRBRSA-N
XLogP3.89
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S,8R)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-[4-(diethylamino)-2-hydroxyphenyl]methanone?
The IUPAC name of [(1S,8R)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-[4-(diethylamino)-2-hydroxyphenyl]methanone (CID 97315260) is [(1S,8R)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-[4-(diethylamino)-2-hydroxyphenyl]methanone.
What is the SMILES notation for [(1S,8R)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-[4-(diethylamino)-2-hydroxyphenyl]methanone?
The canonical SMILES for [(1S,8R)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-[4-(diethylamino)-2-hydroxyphenyl]methanone is CCN(CC)c1ccc(C(=O)N2CC3C[C@@H]4CC2C[C@H](C3)C4)c(O)c1.
What is the InChIKey of [(1S,8R)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-[4-(diethylamino)-2-hydroxyphenyl]methanone?
The InChIKey is IBIGGDUYKLXMNF-SFYZZRBRSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-3-22(4-2)17-5-6-19(20(24)12-17)21(25)23-13-16-8-14-7-15(9-16)11-18(23)10-14/h5-6,12,14-16,18,24H,3-4,7-11,13H2,1-2H3/t14-,15+,16?,18?.
What are the key properties of [(1S,8R)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-[4-(diethylamino)-2-hydroxyphenyl]methanone?
[(1S,8R)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-[4-(diethylamino)-2-hydroxyphenyl]methanone has a molecular weight of 342.48 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8R)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-[4-(diethylamino)-2-hydroxyphenyl]methanone is sourced from PubChem (CID 97315260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).