(1-cyclopropyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(thiolan-2-yl)methanone

C19H25NO3S — CID 136559484

IUPAC(1-cyclopropyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(thiolan-2-yl)methanone
SMILESCOc1cc2c(cc1OC)C(C1CC1)N(C(=O)C1CCCS1)CC2
InChIInChI=1S/C19H25NO3S/c1-22-15-10-13-7-8-20(19(21)17-4-3-9-24-17)18(12-5-6-12)14(13)11-16(15)23-2/h10-12,17-18H,3-9H2,1-2H3
InChIKeySOFNBFZPQZTTSI-UHFFFAOYSA-N
MW347.48 g/mol
LogP3.44
Rot. Bonds4

About (1-cyclopropyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(thiolan-2-yl)methanone

(1-cyclopropyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(thiolan-2-yl)methanone (PubChem CID 136559484) has the molecular formula C19H25NO3S and a molecular weight of 347.48 g/mol. Its IUPAC name is (1-cyclopropyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(thiolan-2-yl)methanone.

Molecular Properties

Compound Name(1-cyclopropyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(thiolan-2-yl)methanone
PubChem CID136559484
Molecular FormulaC19H25NO3S
Molecular Weight347.48 g/mol
Exact Mass347.16
IUPAC Name(1-cyclopropyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(thiolan-2-yl)methanone
SMILESCOc1cc2c(cc1OC)C(C1CC1)N(C(=O)C1CCCS1)CC2
InChIInChI=1S/C19H25NO3S/c1-22-15-10-13-7-8-20(19(21)17-4-3-9-24-17)18(12-5-6-12)14(13)11-16(15)23-2/h10-12,17-18H,3-9H2,1-2H3
InChIKeySOFNBFZPQZTTSI-UHFFFAOYSA-N
XLogP3.44
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1-cyclopropyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(thiolan-2-yl)methanone with MolForge

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Related Compounds

(1S)-1-[(1S)-2-carbonochloridoyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride
CID 101224182
1-cyclopropyl-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 14939993
1-(1-cyclohexyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-nitrosopropyl]amino]ethanone
CID 89104162
2-[2-(cyclooctanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 120538376
(1R)-1-[(1R)-6,7-dimethoxy-2-[[(1R)-1-phenylethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-6,7-dimethoxy-N-[(1R)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 101229279
(4-methoxy-1-methylpyrazol-5-yl)-(thiolan-2-yl)methanone
CID 114641814
methyl (1S,11bR)-9,10-dimethoxy-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizine-1-carboxylate
CID 15267630
ethyl (1S)-1-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 122202729
2-[2-(1,1-dioxothiolane-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 136551493
2-[(1S)-2-(2-cyclopentylacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 9437891
2-[2-(2-cycloheptylacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 120538401
(3-aminocyclohexyl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride
CID 119684254

Frequently Asked Questions

What is the IUPAC name of (1-cyclopropyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(thiolan-2-yl)methanone?
The IUPAC name of (1-cyclopropyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(thiolan-2-yl)methanone (CID 136559484) is (1-cyclopropyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(thiolan-2-yl)methanone.
What is the SMILES notation for (1-cyclopropyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(thiolan-2-yl)methanone?
The canonical SMILES for (1-cyclopropyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(thiolan-2-yl)methanone is COc1cc2c(cc1OC)C(C1CC1)N(C(=O)C1CCCS1)CC2.
What is the InChIKey of (1-cyclopropyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(thiolan-2-yl)methanone?
The InChIKey is SOFNBFZPQZTTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3S/c1-22-15-10-13-7-8-20(19(21)17-4-3-9-24-17)18(12-5-6-12)14(13)11-16(15)23-2/h10-12,17-18H,3-9H2,1-2H3.
What are the key properties of (1-cyclopropyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(thiolan-2-yl)methanone?
(1-cyclopropyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(thiolan-2-yl)methanone has a molecular weight of 347.48 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclopropyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(thiolan-2-yl)methanone is sourced from PubChem (CID 136559484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).