1-amino-3-[6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol

C17H23N3O3 — CID 166672231

IUPAC1-amino-3-[6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol
SMILESCc1nocc1COc1ccc2c(c1)CCN(CC(O)CN)C2
InChIInChI=1S/C17H23N3O3/c1-12-15(11-23-19-12)10-22-17-3-2-14-8-20(9-16(21)7-18)5-4-13(14)6-17/h2-3,6,11,16,21H,4-5,7-10,18H2,1H3
InChIKeyWDXHPCJAFUJXNJ-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.24
Rot. Bonds6

About 1-amino-3-[6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol

1-amino-3-[6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol (PubChem CID 166672231) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 1-amino-3-[6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol.

Molecular Properties

Compound Name1-amino-3-[6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol
PubChem CID166672231
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name1-amino-3-[6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol
SMILESCc1nocc1COc1ccc2c(c1)CCN(CC(O)CN)C2
InChIInChI=1S/C17H23N3O3/c1-12-15(11-23-19-12)10-22-17-3-2-14-8-20(9-16(21)7-18)5-4-13(14)6-17/h2-3,6,11,16,21H,4-5,7-10,18H2,1H3
InChIKeyWDXHPCJAFUJXNJ-UHFFFAOYSA-N
XLogP1.24
TPSA84.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol?
The IUPAC name of 1-amino-3-[6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol (CID 166672231) is 1-amino-3-[6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol.
What is the SMILES notation for 1-amino-3-[6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol?
The canonical SMILES for 1-amino-3-[6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol is Cc1nocc1COc1ccc2c(c1)CCN(CC(O)CN)C2.
What is the InChIKey of 1-amino-3-[6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol?
The InChIKey is WDXHPCJAFUJXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-12-15(11-23-19-12)10-22-17-3-2-14-8-20(9-16(21)7-18)5-4-13(14)6-17/h2-3,6,11,16,21H,4-5,7-10,18H2,1H3.
What are the key properties of 1-amino-3-[6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol?
1-amino-3-[6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol has a molecular weight of 317.39 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol is sourced from PubChem (CID 166672231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).