1-(methylamino)-3-[5-[[4-(1,3-thiazol-2-yl)phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol

C23H27N3O2S — CID 155559000

IUPAC1-(methylamino)-3-[5-[[4-(1,3-thiazol-2-yl)phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol
SMILESCNCC(O)CN1CCc2c(cccc2OCc2ccc(-c3nccs3)cc2)C1
InChIInChI=1S/C23H27N3O2S/c1-24-13-20(27)15-26-11-9-21-19(14-26)3-2-4-22(21)28-16-17-5-7-18(8-6-17)23-25-10-12-29-23/h2-8,10,12,20,24,27H,9,11,13-16H2,1H3
InChIKeyYOIPDYXMOWADRA-UHFFFAOYSA-N
MW409.56 g/mol
LogP3.33
Rot. Bonds8

About 1-(methylamino)-3-[5-[[4-(1,3-thiazol-2-yl)phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol

1-(methylamino)-3-[5-[[4-(1,3-thiazol-2-yl)phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol (PubChem CID 155559000) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is 1-(methylamino)-3-[5-[[4-(1,3-thiazol-2-yl)phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol.

Molecular Properties

Compound Name1-(methylamino)-3-[5-[[4-(1,3-thiazol-2-yl)phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol
PubChem CID155559000
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name1-(methylamino)-3-[5-[[4-(1,3-thiazol-2-yl)phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol
SMILESCNCC(O)CN1CCc2c(cccc2OCc2ccc(-c3nccs3)cc2)C1
InChIInChI=1S/C23H27N3O2S/c1-24-13-20(27)15-26-11-9-21-19(14-26)3-2-4-22(21)28-16-17-5-7-18(8-6-17)23-25-10-12-29-23/h2-8,10,12,20,24,27H,9,11,13-16H2,1H3
InChIKeyYOIPDYXMOWADRA-UHFFFAOYSA-N
XLogP3.33
TPSA57.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-3-[5-[[4-(1,3-thiazol-2-yl)phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol?
The IUPAC name of 1-(methylamino)-3-[5-[[4-(1,3-thiazol-2-yl)phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol (CID 155559000) is 1-(methylamino)-3-[5-[[4-(1,3-thiazol-2-yl)phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol.
What is the SMILES notation for 1-(methylamino)-3-[5-[[4-(1,3-thiazol-2-yl)phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol?
The canonical SMILES for 1-(methylamino)-3-[5-[[4-(1,3-thiazol-2-yl)phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol is CNCC(O)CN1CCc2c(cccc2OCc2ccc(-c3nccs3)cc2)C1.
What is the InChIKey of 1-(methylamino)-3-[5-[[4-(1,3-thiazol-2-yl)phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol?
The InChIKey is YOIPDYXMOWADRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-24-13-20(27)15-26-11-9-21-19(14-26)3-2-4-22(21)28-16-17-5-7-18(8-6-17)23-25-10-12-29-23/h2-8,10,12,20,24,27H,9,11,13-16H2,1H3.
What are the key properties of 1-(methylamino)-3-[5-[[4-(1,3-thiazol-2-yl)phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol?
1-(methylamino)-3-[5-[[4-(1,3-thiazol-2-yl)phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol has a molecular weight of 409.56 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-3-[5-[[4-(1,3-thiazol-2-yl)phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol is sourced from PubChem (CID 155559000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).