1-[6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propan-1-one

C22H28N2O5 — CID 110224908

IUPAC1-[6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propan-1-one
SMILESCOc1ccc2c(c1)CC(C1CCOCC1)N(C(=O)CCc1cc(OC)no1)C2
InChIInChI=1S/C22H28N2O5/c1-26-18-4-3-16-14-24(22(25)6-5-19-13-21(27-2)23-29-19)20(12-17(16)11-18)15-7-9-28-10-8-15/h3-4,11,13,15,20H,5-10,12,14H2,1-2H3
InChIKeyIIXZKZHDCWVRAS-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.00
Rot. Bonds6

About 1-[6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propan-1-one

1-[6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propan-1-one (PubChem CID 110224908) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is 1-[6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propan-1-one.

Molecular Properties

Compound Name1-[6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propan-1-one
PubChem CID110224908
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name1-[6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propan-1-one
SMILESCOc1ccc2c(c1)CC(C1CCOCC1)N(C(=O)CCc1cc(OC)no1)C2
InChIInChI=1S/C22H28N2O5/c1-26-18-4-3-16-14-24(22(25)6-5-19-13-21(27-2)23-29-19)20(12-17(16)11-18)15-7-9-28-10-8-15/h3-4,11,13,15,20H,5-10,12,14H2,1-2H3
InChIKeyIIXZKZHDCWVRAS-UHFFFAOYSA-N
XLogP3.00
TPSA74.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

1-[(3R)-6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridin-4-ylsulfanylethanone
CID 92598605
(2,4-dimethyl-1,3-thiazol-5-yl)-[(3S)-6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 92597734
(3-ethyl-1-methylpyrazol-5-yl)-[6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 110224705
(3S)-6-methoxy-2-(4-methoxyphenyl)sulfonyl-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline
CID 92596462
[(3R)-6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone
CID 92598614
1-[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepin-1-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propan-1-one
CID 110158709
1-[(2R)-2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propan-1-one
CID 124962035
3-(3-methoxy-1,2-oxazol-5-yl)-1-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]propan-1-one
CID 125023544
1-[(2S)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propan-1-one
CID 124943361
3-(3-methoxy-1,2-oxazol-5-yl)-1-[(6S)-6-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one
CID 125015168
1-[2-[6-(dimethylamino)pyrazin-2-yl]pyrrolidin-1-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propan-1-one
CID 110105894
3-(3-methoxy-1,2-oxazol-5-yl)-1-[2-[2-(2-methyl-4-pyridinyl)ethyl]pyrrolidin-1-yl]propan-1-one
CID 110103668

Frequently Asked Questions

What is the IUPAC name of 1-[6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propan-1-one?
The IUPAC name of 1-[6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propan-1-one (CID 110224908) is 1-[6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propan-1-one.
What is the SMILES notation for 1-[6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propan-1-one?
The canonical SMILES for 1-[6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propan-1-one is COc1ccc2c(c1)CC(C1CCOCC1)N(C(=O)CCc1cc(OC)no1)C2.
What is the InChIKey of 1-[6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propan-1-one?
The InChIKey is IIXZKZHDCWVRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-26-18-4-3-16-14-24(22(25)6-5-19-13-21(27-2)23-29-19)20(12-17(16)11-18)15-7-9-28-10-8-15/h3-4,11,13,15,20H,5-10,12,14H2,1-2H3.
What are the key properties of 1-[6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propan-1-one?
1-[6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propan-1-one has a molecular weight of 400.48 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propan-1-one is sourced from PubChem (CID 110224908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).