(3-ethyl-1-methylpyrazol-5-yl)-[6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C22H29N3O3 — CID 110224705

IUPAC(3-ethyl-1-methylpyrazol-5-yl)-[6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCCc1cc(C(=O)N2Cc3ccc(OC)cc3CC2C2CCOCC2)n(C)n1
InChIInChI=1S/C22H29N3O3/c1-4-18-13-21(24(2)23-18)22(26)25-14-16-5-6-19(27-3)11-17(16)12-20(25)15-7-9-28-10-8-15/h5-6,11,13,15,20H,4,7-10,12,14H2,1-3H3
InChIKeyYXOKAKZSHCNDOX-UHFFFAOYSA-N
MW383.49 g/mol
LogP2.98
Rot. Bonds4

About (3-ethyl-1-methylpyrazol-5-yl)-[6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

(3-ethyl-1-methylpyrazol-5-yl)-[6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 110224705) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is (3-ethyl-1-methylpyrazol-5-yl)-[6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name(3-ethyl-1-methylpyrazol-5-yl)-[6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID110224705
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name(3-ethyl-1-methylpyrazol-5-yl)-[6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCCc1cc(C(=O)N2Cc3ccc(OC)cc3CC2C2CCOCC2)n(C)n1
InChIInChI=1S/C22H29N3O3/c1-4-18-13-21(24(2)23-18)22(26)25-14-16-5-6-19(27-3)11-17(16)12-20(25)15-7-9-28-10-8-15/h5-6,11,13,15,20H,4,7-10,12,14H2,1-3H3
InChIKeyYXOKAKZSHCNDOX-UHFFFAOYSA-N
XLogP2.98
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(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
[(3R)-6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone
CID 92598614
1-[(3R)-6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridin-4-ylsulfanylethanone
CID 92598605
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
(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)-1,2,3,4-tetrahydroisoquinoline
CID 92598631
(3-ethyl-1-methylpyrazol-5-yl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79029176
N-(2-amino-4-methoxyphenyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66119722
methyl 2-[1-(3-ethyl-1-methylpyrazole-5-carbonyl)piperidin-2-yl]acetate
CID 66122706
(4-cyclopropyloxyphenyl)-(3-ethyl-1-methylpyrazol-5-yl)methanone
CID 105134334
[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone
CID 79409981
ethyl 1-(3-ethyl-1-methylpyrazole-5-carbonyl)pyrrolidine-2-carboxylate
CID 66120366

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-1-methylpyrazol-5-yl)-[6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of (3-ethyl-1-methylpyrazol-5-yl)-[6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 110224705) is (3-ethyl-1-methylpyrazol-5-yl)-[6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for (3-ethyl-1-methylpyrazol-5-yl)-[6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for (3-ethyl-1-methylpyrazol-5-yl)-[6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is CCc1cc(C(=O)N2Cc3ccc(OC)cc3CC2C2CCOCC2)n(C)n1.
What is the InChIKey of (3-ethyl-1-methylpyrazol-5-yl)-[6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is YXOKAKZSHCNDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-4-18-13-21(24(2)23-18)22(26)25-14-16-5-6-19(27-3)11-17(16)12-20(25)15-7-9-28-10-8-15/h5-6,11,13,15,20H,4,7-10,12,14H2,1-3H3.
What are the key properties of (3-ethyl-1-methylpyrazol-5-yl)-[6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
(3-ethyl-1-methylpyrazol-5-yl)-[6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 383.49 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-1-methylpyrazol-5-yl)-[6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 110224705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).