2,6-dimethyl-1-(1-thiophen-3-ylcyclopropyl)-3,4-dihydro-1H-isoquinolin-7-ol;oxalic acid

C20H23NO5S — CID 18975700

IUPAC2,6-dimethyl-1-(1-thiophen-3-ylcyclopropyl)-3,4-dihydro-1H-isoquinolin-7-ol;oxalic acid
SMILESCc1cc2c(cc1O)C(C1(c3ccsc3)CC1)N(C)CC2.O=C(O)C(=O)O
InChIInChI=1S/C18H21NOS.C2H2O4/c1-12-9-13-3-7-19(2)17(15(13)10-16(12)20)18(5-6-18)14-4-8-21-11-14;3-1(4)2(5)6/h4,8-11,17,20H,3,5-7H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyBXABLGULSVXQCI-UHFFFAOYSA-N
MW389.47 g/mol
LogP3.18
Rot. Bonds2

About 2,6-dimethyl-1-(1-thiophen-3-ylcyclopropyl)-3,4-dihydro-1H-isoquinolin-7-ol;oxalic acid

2,6-dimethyl-1-(1-thiophen-3-ylcyclopropyl)-3,4-dihydro-1H-isoquinolin-7-ol;oxalic acid (PubChem CID 18975700) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is 2,6-dimethyl-1-(1-thiophen-3-ylcyclopropyl)-3,4-dihydro-1H-isoquinolin-7-ol;oxalic acid.

Molecular Properties

Compound Name2,6-dimethyl-1-(1-thiophen-3-ylcyclopropyl)-3,4-dihydro-1H-isoquinolin-7-ol;oxalic acid
PubChem CID18975700
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name2,6-dimethyl-1-(1-thiophen-3-ylcyclopropyl)-3,4-dihydro-1H-isoquinolin-7-ol;oxalic acid
SMILESCc1cc2c(cc1O)C(C1(c3ccsc3)CC1)N(C)CC2.O=C(O)C(=O)O
InChIInChI=1S/C18H21NOS.C2H2O4/c1-12-9-13-3-7-19(2)17(15(13)10-16(12)20)18(5-6-18)14-4-8-21-11-14;3-1(4)2(5)6/h4,8-11,17,20H,3,5-7H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyBXABLGULSVXQCI-UHFFFAOYSA-N
XLogP3.18
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,6-dimethyl-1-(1-thiophen-3-ylcyclopropyl)-3,4-dihydro-1H-isoquinolin-7-ol;oxalic acid with MolForge

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Related Compounds

1-[1-(4-chlorophenyl)cyclobutyl]-2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol;hydrobromide
CID 22406884
5,10-dimethyl-10-azatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,13,15,17-hexaen-4-ol
CID 19089138
1-[1-(2,4-dichlorophenyl)cyclobutyl]-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
CID 22406712
6-methoxy-2-methyl-1-(1-naphthalen-1-ylcyclopropyl)-3,4-dihydro-1H-isoquinolin-7-ol
CID 22406827
ethyl 12-hydroxy-7,11-dimethyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxylate;molecular hydrogen
CID 143031149
2,3,7,7-tetramethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-ol
CID 115483250
[1-[1-(2-chlorophenyl)cyclopropyl]-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] decanoate
CID 22406761
(6aS,13bS)-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol;hydrochloride
CID 135797830
5-cyclopentyl-3,8-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
CID 67948756
3-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)oxetane-3-carboxylic acid
CID 116995626
(6aS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxamide
CID 71026249
1-thiophen-3-ylcyclopentane-1-carbonyl chloride
CID 45081256

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-1-(1-thiophen-3-ylcyclopropyl)-3,4-dihydro-1H-isoquinolin-7-ol;oxalic acid?
The IUPAC name of 2,6-dimethyl-1-(1-thiophen-3-ylcyclopropyl)-3,4-dihydro-1H-isoquinolin-7-ol;oxalic acid (CID 18975700) is 2,6-dimethyl-1-(1-thiophen-3-ylcyclopropyl)-3,4-dihydro-1H-isoquinolin-7-ol;oxalic acid.
What is the SMILES notation for 2,6-dimethyl-1-(1-thiophen-3-ylcyclopropyl)-3,4-dihydro-1H-isoquinolin-7-ol;oxalic acid?
The canonical SMILES for 2,6-dimethyl-1-(1-thiophen-3-ylcyclopropyl)-3,4-dihydro-1H-isoquinolin-7-ol;oxalic acid is Cc1cc2c(cc1O)C(C1(c3ccsc3)CC1)N(C)CC2.O=C(O)C(=O)O.
What is the InChIKey of 2,6-dimethyl-1-(1-thiophen-3-ylcyclopropyl)-3,4-dihydro-1H-isoquinolin-7-ol;oxalic acid?
The InChIKey is BXABLGULSVXQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NOS.C2H2O4/c1-12-9-13-3-7-19(2)17(15(13)10-16(12)20)18(5-6-18)14-4-8-21-11-14;3-1(4)2(5)6/h4,8-11,17,20H,3,5-7H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 2,6-dimethyl-1-(1-thiophen-3-ylcyclopropyl)-3,4-dihydro-1H-isoquinolin-7-ol;oxalic acid?
2,6-dimethyl-1-(1-thiophen-3-ylcyclopropyl)-3,4-dihydro-1H-isoquinolin-7-ol;oxalic acid has a molecular weight of 389.47 g/mol, XLogP of 3.18, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-1-(1-thiophen-3-ylcyclopropyl)-3,4-dihydro-1H-isoquinolin-7-ol;oxalic acid is sourced from PubChem (CID 18975700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).