cyclobutyl-(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)methanone

C18H25NO3 — CID 110635847

IUPACcyclobutyl-(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)methanone
SMILESCOc1cc2c(cc1OC)C(C)(C)CN(C(=O)C1CCC1)C2
InChIInChI=1S/C18H25NO3/c1-18(2)11-19(17(20)12-6-5-7-12)10-13-8-15(21-3)16(22-4)9-14(13)18/h8-9,12H,5-7,10-11H2,1-4H3
InChIKeyLXZUPUQIIRYRRW-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.12
Rot. Bonds3

About cyclobutyl-(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)methanone

cyclobutyl-(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)methanone (PubChem CID 110635847) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is cyclobutyl-(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)methanone.

Molecular Properties

Compound Namecyclobutyl-(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)methanone
PubChem CID110635847
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Namecyclobutyl-(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)methanone
SMILESCOc1cc2c(cc1OC)C(C)(C)CN(C(=O)C1CCC1)C2
InChIInChI=1S/C18H25NO3/c1-18(2)11-19(17(20)12-6-5-7-12)10-13-8-15(21-3)16(22-4)9-14(13)18/h8-9,12H,5-7,10-11H2,1-4H3
InChIKeyLXZUPUQIIRYRRW-UHFFFAOYSA-N
XLogP3.12
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclopentyl-6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxamide
CID 110670006
1-(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-2-methylpropan-1-one
CID 110635796
(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-phenylmethanone
CID 110635806
(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-(2-methylphenyl)methanone
CID 110635807
3-(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinoline-2-carbonyl)benzonitrile
CID 110635813
(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]-2-yl)-(oxolan-2-yl)methanone
CID 110428590
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone
CID 55712640
5,6-dimethoxy-1,3-dihydroisoindole-2-carboxylic acid
CID 67544480
2-(cycloheptanecarbonyl)-N-hydroxy-7-methoxy-1,3-dihydroisoindole-5-carboxamide
CID 58147382
1-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 166411334
(6-fluoro-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-[1-(6-pyrrol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone
CID 169003832
(1S)-2-hydroxy-6,7-dimethoxy-1,4,4-trimethyl-1,3-dihydroisoquinoline
CID 134926125

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)methanone?
The IUPAC name of cyclobutyl-(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)methanone (CID 110635847) is cyclobutyl-(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)methanone.
What is the SMILES notation for cyclobutyl-(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)methanone?
The canonical SMILES for cyclobutyl-(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)methanone is COc1cc2c(cc1OC)C(C)(C)CN(C(=O)C1CCC1)C2.
What is the InChIKey of cyclobutyl-(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)methanone?
The InChIKey is LXZUPUQIIRYRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-18(2)11-19(17(20)12-6-5-7-12)10-13-8-15(21-3)16(22-4)9-14(13)18/h8-9,12H,5-7,10-11H2,1-4H3.
What are the key properties of cyclobutyl-(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)methanone?
cyclobutyl-(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)methanone has a molecular weight of 303.40 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)methanone is sourced from PubChem (CID 110635847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).