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

C18H25N3O3 — CID 159480114

IUPAC(2S)-1-amino-3-[5-methyl-6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol
SMILESCc1nocc1COc1ccc2c(c1C)CCN(C[C@@H](O)CN)C2
InChIInChI=1S/C18H25N3O3/c1-12-17-5-6-21(9-16(22)7-19)8-14(17)3-4-18(12)23-10-15-11-24-20-13(15)2/h3-4,11,16,22H,5-10,19H2,1-2H3/t16-/m0/s1
InChIKeySDIADHMAQBOBNW-INIZCTEOSA-N
MW331.42 g/mol
LogP1.55
Rot. Bonds6

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

(2S)-1-amino-3-[5-methyl-6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol (PubChem CID 159480114) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is (2S)-1-amino-3-[5-methyl-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-[5-methyl-6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol
PubChem CID159480114
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name(2S)-1-amino-3-[5-methyl-6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol
SMILESCc1nocc1COc1ccc2c(c1C)CCN(C[C@@H](O)CN)C2
InChIInChI=1S/C18H25N3O3/c1-12-17-5-6-21(9-16(22)7-19)8-14(17)3-4-18(12)23-10-15-11-24-20-13(15)2/h3-4,11,16,22H,5-10,19H2,1-2H3/t16-/m0/s1
InChIKeySDIADHMAQBOBNW-INIZCTEOSA-N
XLogP1.55
TPSA84.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.55
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-[5-methyl-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-[5-methyl-6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol (CID 159480114) is (2S)-1-amino-3-[5-methyl-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-[5-methyl-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-[5-methyl-6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol is Cc1nocc1COc1ccc2c(c1C)CCN(C[C@@H](O)CN)C2.
What is the InChIKey of (2S)-1-amino-3-[5-methyl-6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol?
The InChIKey is SDIADHMAQBOBNW-INIZCTEOSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-12-17-5-6-21(9-16(22)7-19)8-14(17)3-4-18(12)23-10-15-11-24-20-13(15)2/h3-4,11,16,22H,5-10,19H2,1-2H3/t16-/m0/s1.
What are the key properties of (2S)-1-amino-3-[5-methyl-6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol?
(2S)-1-amino-3-[5-methyl-6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol has a molecular weight of 331.42 g/mol, XLogP of 1.55, 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-[5-methyl-6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol is sourced from PubChem (CID 159480114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).