6,7-dimethoxy-2-prop-2-ynylspiro[1,3-dihydroisoquinoline-4,1'-cyclopentane];hydrochloride

C18H24ClNO2 — CID 44827817

IUPAC6,7-dimethoxy-2-prop-2-ynylspiro[1,3-dihydroisoquinoline-4,1'-cyclopentane];hydrochloride
SMILESC#CCN1Cc2cc(OC)c(OC)cc2C2(CCCC2)C1.Cl
InChIInChI=1S/C18H23NO2.ClH/c1-4-9-19-12-14-10-16(20-2)17(21-3)11-15(14)18(13-19)7-5-6-8-18;/h1,10-11H,5-9,12-13H2,2-3H3;1H
InChIKeyYYMNTKFXXZUHMH-UHFFFAOYSA-N
MW321.85 g/mol
LogP3.39
Rot. Bonds3

About 6,7-dimethoxy-2-prop-2-ynylspiro[1,3-dihydroisoquinoline-4,1'-cyclopentane];hydrochloride

6,7-dimethoxy-2-prop-2-ynylspiro[1,3-dihydroisoquinoline-4,1'-cyclopentane];hydrochloride (PubChem CID 44827817) has the molecular formula C18H24ClNO2 and a molecular weight of 321.85 g/mol. Its IUPAC name is 6,7-dimethoxy-2-prop-2-ynylspiro[1,3-dihydroisoquinoline-4,1'-cyclopentane];hydrochloride.

Molecular Properties

Compound Name6,7-dimethoxy-2-prop-2-ynylspiro[1,3-dihydroisoquinoline-4,1'-cyclopentane];hydrochloride
PubChem CID44827817
Molecular FormulaC18H24ClNO2
Molecular Weight321.85 g/mol
Exact Mass321.15
IUPAC Name6,7-dimethoxy-2-prop-2-ynylspiro[1,3-dihydroisoquinoline-4,1'-cyclopentane];hydrochloride
SMILESC#CCN1Cc2cc(OC)c(OC)cc2C2(CCCC2)C1.Cl
InChIInChI=1S/C18H23NO2.ClH/c1-4-9-19-12-14-10-16(20-2)17(21-3)11-15(14)18(13-19)7-5-6-8-18;/h1,10-11H,5-9,12-13H2,2-3H3;1H
InChIKeyYYMNTKFXXZUHMH-UHFFFAOYSA-N
XLogP3.39
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.85
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6,7-dimethoxy-2-prop-2-ynylspiro[2,3-dihydro-1H-isoquinolin-2-ium-4,1'-cyclopentane]
CID 3956257
6,7-dimethoxy-2-(2-methoxyethylsulfonyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]
CID 110619072
1-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclopentane]-2-yl)-2-morpholin-4-ylethanone
CID 1375870
ethyl 2-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,4'-oxane]-2-yl)acetate
CID 14595206
N-[3-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]-2-yl)-3-oxopropyl]acetamide
CID 110613928
6,7-dimethoxyspiro[2,3-dihydro-1H-isoquinolin-2-ium-4,1'-cyclopentane]
CID 6921066
(2S)-1-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclopentane]-2-yl)-2-piperidin-1-ium-1-ylpropan-1-one
CID 7453280
ethyl 6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,4'-oxane]-2-carboxylate
CID 110635780
(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]-2-yl)-(oxolan-2-yl)methanone
CID 110428590
5-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]-2-carbonyl)-1H-pyridin-2-one
CID 110613933
1-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]-2-yl)-3-(furan-2-yl)propan-1-one
CID 110426050
1-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,4'-oxane]-2-yl)pentan-1-one
CID 110635748

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-prop-2-ynylspiro[1,3-dihydroisoquinoline-4,1'-cyclopentane];hydrochloride?
The IUPAC name of 6,7-dimethoxy-2-prop-2-ynylspiro[1,3-dihydroisoquinoline-4,1'-cyclopentane];hydrochloride (CID 44827817) is 6,7-dimethoxy-2-prop-2-ynylspiro[1,3-dihydroisoquinoline-4,1'-cyclopentane];hydrochloride.
What is the SMILES notation for 6,7-dimethoxy-2-prop-2-ynylspiro[1,3-dihydroisoquinoline-4,1'-cyclopentane];hydrochloride?
The canonical SMILES for 6,7-dimethoxy-2-prop-2-ynylspiro[1,3-dihydroisoquinoline-4,1'-cyclopentane];hydrochloride is C#CCN1Cc2cc(OC)c(OC)cc2C2(CCCC2)C1.Cl.
What is the InChIKey of 6,7-dimethoxy-2-prop-2-ynylspiro[1,3-dihydroisoquinoline-4,1'-cyclopentane];hydrochloride?
The InChIKey is YYMNTKFXXZUHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2.ClH/c1-4-9-19-12-14-10-16(20-2)17(21-3)11-15(14)18(13-19)7-5-6-8-18;/h1,10-11H,5-9,12-13H2,2-3H3;1H.
What are the key properties of 6,7-dimethoxy-2-prop-2-ynylspiro[1,3-dihydroisoquinoline-4,1'-cyclopentane];hydrochloride?
6,7-dimethoxy-2-prop-2-ynylspiro[1,3-dihydroisoquinoline-4,1'-cyclopentane];hydrochloride has a molecular weight of 321.85 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-prop-2-ynylspiro[1,3-dihydroisoquinoline-4,1'-cyclopentane];hydrochloride is sourced from PubChem (CID 44827817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).