(2R)-1-amino-4-[5-methyl-6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-ol

C19H27N3O3 — CID 167367627

IUPAC(2R)-1-amino-4-[5-methyl-6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-ol
SMILESCc1nocc1COc1ccc2c(c1C)CCN(CC[C@@H](O)CN)C2
InChIInChI=1S/C19H27N3O3/c1-13-18-6-8-22(7-5-17(23)9-20)10-15(18)3-4-19(13)24-11-16-12-25-21-14(16)2/h3-4,12,17,23H,5-11,20H2,1-2H3/t17-/m1/s1
InChIKeyJOYRQYTUGIXNAD-QGZVFWFLSA-N
MW345.44 g/mol
LogP1.94
Rot. Bonds7

About (2R)-1-amino-4-[5-methyl-6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-ol

(2R)-1-amino-4-[5-methyl-6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-ol (PubChem CID 167367627) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is (2R)-1-amino-4-[5-methyl-6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-ol.

Molecular Properties

Compound Name(2R)-1-amino-4-[5-methyl-6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-ol
PubChem CID167367627
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name(2R)-1-amino-4-[5-methyl-6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-ol
SMILESCc1nocc1COc1ccc2c(c1C)CCN(CC[C@@H](O)CN)C2
InChIInChI=1S/C19H27N3O3/c1-13-18-6-8-22(7-5-17(23)9-20)10-15(18)3-4-19(13)24-11-16-12-25-21-14(16)2/h3-4,12,17,23H,5-11,20H2,1-2H3/t17-/m1/s1
InChIKeyJOYRQYTUGIXNAD-QGZVFWFLSA-N
XLogP1.94
TPSA84.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-amino-4-[5-methyl-6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-ol?
The IUPAC name of (2R)-1-amino-4-[5-methyl-6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-ol (CID 167367627) is (2R)-1-amino-4-[5-methyl-6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-ol.
What is the SMILES notation for (2R)-1-amino-4-[5-methyl-6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-ol?
The canonical SMILES for (2R)-1-amino-4-[5-methyl-6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-ol is Cc1nocc1COc1ccc2c(c1C)CCN(CC[C@@H](O)CN)C2.
What is the InChIKey of (2R)-1-amino-4-[5-methyl-6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-ol?
The InChIKey is JOYRQYTUGIXNAD-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-13-18-6-8-22(7-5-17(23)9-20)10-15(18)3-4-19(13)24-11-16-12-25-21-14(16)2/h3-4,12,17,23H,5-11,20H2,1-2H3/t17-/m1/s1.
What are the key properties of (2R)-1-amino-4-[5-methyl-6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-ol?
(2R)-1-amino-4-[5-methyl-6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-ol has a molecular weight of 345.44 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-amino-4-[5-methyl-6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-ol is sourced from PubChem (CID 167367627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).