1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one

C16H23NO3 — CID 624005

IUPAC1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)C(C)(C)C)CC2
InChIInChI=1S/C16H23NO3/c1-16(2,3)15(18)17-7-6-11-8-13(19-4)14(20-5)9-12(11)10-17/h8-9H,6-7,10H2,1-5H3
InChIKeyYRLKKDPHZDHFDQ-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.63
Rot. Bonds2

About 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one (PubChem CID 624005) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one
PubChem CID624005
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)C(C)(C)C)CC2
InChIInChI=1S/C16H23NO3/c1-16(2,3)15(18)17-7-6-11-8-13(19-4)14(20-5)9-12(11)10-17/h8-9H,6-7,10H2,1-5H3
InChIKeyYRLKKDPHZDHFDQ-UHFFFAOYSA-N
XLogP2.63
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one (CID 624005) is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one is COc1cc2c(cc1OC)CN(C(=O)C(C)(C)C)CC2.
What is the InChIKey of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one?
The InChIKey is YRLKKDPHZDHFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-16(2,3)15(18)17-7-6-11-8-13(19-4)14(20-5)9-12(11)10-17/h8-9H,6-7,10H2,1-5H3.
What are the key properties of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one?
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one has a molecular weight of 277.36 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 624005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).