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

C17H23N3O3 — CID 158893133

IUPAC(2S)-1-amino-3-[6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol
SMILESCc1nocc1COc1ccc2c(c1)CCN(C[C@@H](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/t16-/m0/s1
InChIKeyWDXHPCJAFUJXNJ-INIZCTEOSA-N
MW317.39 g/mol
LogP1.24
Rot. Bonds6

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

(2S)-1-amino-3-[6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol (PubChem CID 158893133) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is (2S)-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 Name(2S)-1-amino-3-[6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol
PubChem CID158893133
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name(2S)-1-amino-3-[6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol
SMILESCc1nocc1COc1ccc2c(c1)CCN(C[C@@H](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/t16-/m0/s1
InChIKeyWDXHPCJAFUJXNJ-INIZCTEOSA-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 (2S)-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 (2S)-1-amino-3-[6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol (CID 158893133) is (2S)-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 (2S)-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 (2S)-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(C[C@@H](O)CN)C2.
What is the InChIKey of (2S)-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-INIZCTEOSA-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/t16-/m0/s1.
What are the key properties of (2S)-1-amino-3-[6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol?
(2S)-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 (2S)-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 158893133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).