1-[(1S)-1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-yl]ethanone

C19H25NO2 — CID 11077426

IUPAC1-[(1S)-1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-yl]ethanone
SMILESCOc1ccc(C[C@H]2C3=C(CCCC3)CCN2C(C)=O)cc1
InChIInChI=1S/C19H25NO2/c1-14(21)20-12-11-16-5-3-4-6-18(16)19(20)13-15-7-9-17(22-2)10-8-15/h7-10,19H,3-6,11-13H2,1-2H3/t19-/m0/s1
InChIKeyYPXQKKBSILHWOE-IBGZPJMESA-N
MW299.41 g/mol
LogP3.73
Rot. Bonds3

About 1-[(1S)-1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-yl]ethanone

1-[(1S)-1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 11077426) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is 1-[(1S)-1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(1S)-1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-yl]ethanone
PubChem CID11077426
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Name1-[(1S)-1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-yl]ethanone
SMILESCOc1ccc(C[C@H]2C3=C(CCCC3)CCN2C(C)=O)cc1
InChIInChI=1S/C19H25NO2/c1-14(21)20-12-11-16-5-3-4-6-18(16)19(20)13-15-7-9-17(22-2)10-8-15/h7-10,19H,3-6,11-13H2,1-2H3/t19-/m0/s1
InChIKeyYPXQKKBSILHWOE-IBGZPJMESA-N
XLogP3.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 1-[(1S)-1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-yl]ethanone (CID 11077426) is 1-[(1S)-1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 1-[(1S)-1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 1-[(1S)-1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-yl]ethanone is COc1ccc(C[C@H]2C3=C(CCCC3)CCN2C(C)=O)cc1.
What is the InChIKey of 1-[(1S)-1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is YPXQKKBSILHWOE-IBGZPJMESA-N. The full InChI is InChI=1S/C19H25NO2/c1-14(21)20-12-11-16-5-3-4-6-18(16)19(20)13-15-7-9-17(22-2)10-8-15/h7-10,19H,3-6,11-13H2,1-2H3/t19-/m0/s1.
What are the key properties of 1-[(1S)-1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-yl]ethanone?
1-[(1S)-1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 299.41 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 11077426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).