(4S)-2-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol

C18H22N2O3S — CID 97332146

IUPAC(4S)-2-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol
SMILESCOc1ccc(OC)c2c1CN(Cc1cnc(C3CC3)s1)C[C@H]2O
InChIInChI=1S/C18H22N2O3S/c1-22-15-5-6-16(23-2)17-13(15)9-20(10-14(17)21)8-12-7-19-18(24-12)11-3-4-11/h5-7,11,14,21H,3-4,8-10H2,1-2H3/t14-/m1/s1
InChIKeySIXXMGADIOIPFL-CQSZACIVSA-N
MW346.45 g/mol
LogP3.09
Rot. Bonds5

About (4S)-2-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol

(4S)-2-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol (PubChem CID 97332146) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is (4S)-2-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol.

Molecular Properties

Compound Name(4S)-2-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol
PubChem CID97332146
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name(4S)-2-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol
SMILESCOc1ccc(OC)c2c1CN(Cc1cnc(C3CC3)s1)C[C@H]2O
InChIInChI=1S/C18H22N2O3S/c1-22-15-5-6-16(23-2)17-13(15)9-20(10-14(17)21)8-12-7-19-18(24-12)11-3-4-11/h5-7,11,14,21H,3-4,8-10H2,1-2H3/t14-/m1/s1
InChIKeySIXXMGADIOIPFL-CQSZACIVSA-N
XLogP3.09
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol?
The IUPAC name of (4S)-2-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol (CID 97332146) is (4S)-2-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol.
What is the SMILES notation for (4S)-2-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol?
The canonical SMILES for (4S)-2-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol is COc1ccc(OC)c2c1CN(Cc1cnc(C3CC3)s1)C[C@H]2O.
What is the InChIKey of (4S)-2-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol?
The InChIKey is SIXXMGADIOIPFL-CQSZACIVSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-22-15-5-6-16(23-2)17-13(15)9-20(10-14(17)21)8-12-7-19-18(24-12)11-3-4-11/h5-7,11,14,21H,3-4,8-10H2,1-2H3/t14-/m1/s1.
What are the key properties of (4S)-2-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol?
(4S)-2-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol has a molecular weight of 346.45 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol is sourced from PubChem (CID 97332146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).