6,7-dimethoxy-2-prop-2-ynylspiro[2,3-dihydro-1H-isoquinolin-2-ium-4,1'-cyclopentane]

C18H24NO2+ — CID 3956257

IUPAC6,7-dimethoxy-2-prop-2-ynylspiro[2,3-dihydro-1H-isoquinolin-2-ium-4,1'-cyclopentane]
SMILESC#CC[NH+]1Cc2cc(OC)c(OC)cc2C2(CCCC2)C1
InChIInChI=1S/C18H23NO2/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/p+1
InChIKeyMTACYFVKBBSVOS-UHFFFAOYSA-O
MW286.39 g/mol
LogP1.55
Rot. Bonds3

About 6,7-dimethoxy-2-prop-2-ynylspiro[2,3-dihydro-1H-isoquinolin-2-ium-4,1'-cyclopentane]

6,7-dimethoxy-2-prop-2-ynylspiro[2,3-dihydro-1H-isoquinolin-2-ium-4,1'-cyclopentane] (PubChem CID 3956257) has the molecular formula C18H24NO2+ and a molecular weight of 286.39 g/mol. Its IUPAC name is 6,7-dimethoxy-2-prop-2-ynylspiro[2,3-dihydro-1H-isoquinolin-2-ium-4,1'-cyclopentane].

Molecular Properties

Compound Name6,7-dimethoxy-2-prop-2-ynylspiro[2,3-dihydro-1H-isoquinolin-2-ium-4,1'-cyclopentane]
PubChem CID3956257
Molecular FormulaC18H24NO2+
Molecular Weight286.39 g/mol
Exact Mass286.18
IUPAC Name6,7-dimethoxy-2-prop-2-ynylspiro[2,3-dihydro-1H-isoquinolin-2-ium-4,1'-cyclopentane]
SMILESC#CC[NH+]1Cc2cc(OC)c(OC)cc2C2(CCCC2)C1
InChIInChI=1S/C18H23NO2/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/p+1
InChIKeyMTACYFVKBBSVOS-UHFFFAOYSA-O
XLogP1.55
TPSA22.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.39
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6,7-dimethoxy-2-prop-2-ynylspiro[2,3-dihydro-1H-isoquinolin-2-ium-4,1'-cyclopentane] with MolForge

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Related Compounds

Laudanosine
CID 73397
6,7-Dimethoxy-2-methyl-1,2,3,4-tetrahydro-isoquinoline
CID 27694
6,7-Dimethoxy-1,2,3,4-Tetrahydroisoquinoline
CID 15623
(+-)-Laudanosine
CID 15548
Salsolidine
CID 164752
Dehydroemetine
CID 21022
6-Methoxy-1,2,3,4-tetrahydroisoquinoline
CID 39356
6,7-Dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline
CID 151186
Erysotrine
CID 442219
Csh 068
CID 259676
Emetine, dehydro-
CID 17558
5,6,7,8-Tetrahydro-1,3-dioxolo(4,5-g)isoquinoline
CID 27013

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-prop-2-ynylspiro[2,3-dihydro-1H-isoquinolin-2-ium-4,1'-cyclopentane]?
The IUPAC name of 6,7-dimethoxy-2-prop-2-ynylspiro[2,3-dihydro-1H-isoquinolin-2-ium-4,1'-cyclopentane] (CID 3956257) is 6,7-dimethoxy-2-prop-2-ynylspiro[2,3-dihydro-1H-isoquinolin-2-ium-4,1'-cyclopentane].
What is the SMILES notation for 6,7-dimethoxy-2-prop-2-ynylspiro[2,3-dihydro-1H-isoquinolin-2-ium-4,1'-cyclopentane]?
The canonical SMILES for 6,7-dimethoxy-2-prop-2-ynylspiro[2,3-dihydro-1H-isoquinolin-2-ium-4,1'-cyclopentane] is C#CC[NH+]1Cc2cc(OC)c(OC)cc2C2(CCCC2)C1.
What is the InChIKey of 6,7-dimethoxy-2-prop-2-ynylspiro[2,3-dihydro-1H-isoquinolin-2-ium-4,1'-cyclopentane]?
The InChIKey is MTACYFVKBBSVOS-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H23NO2/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/p+1.
What are the key properties of 6,7-dimethoxy-2-prop-2-ynylspiro[2,3-dihydro-1H-isoquinolin-2-ium-4,1'-cyclopentane]?
6,7-dimethoxy-2-prop-2-ynylspiro[2,3-dihydro-1H-isoquinolin-2-ium-4,1'-cyclopentane] has a molecular weight of 286.39 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-prop-2-ynylspiro[2,3-dihydro-1H-isoquinolin-2-ium-4,1'-cyclopentane] is sourced from PubChem (CID 3956257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).