[3-(2,4-dihydroxyphenyl)-2,6-dimethylpyrazolo[5,1-b][1,3]oxazol-7-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone

C25H25N3O6 — CID 143936861

IUPAC[3-(2,4-dihydroxyphenyl)-2,6-dimethylpyrazolo[5,1-b][1,3]oxazol-7-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1c(C)nn3c(-c4ccc(O)cc4O)c(C)oc13)CC2
InChIInChI=1S/C25H25N3O6/c1-13-22(24(31)27-8-7-15-9-20(32-3)21(33-4)10-16(15)12-27)25-28(26-13)23(14(2)34-25)18-6-5-17(29)11-19(18)30/h5-6,9-11,29-30H,7-8,12H2,1-4H3
InChIKeyUGLKMKYKHCNMAO-UHFFFAOYSA-N
MW463.49 g/mol
LogP3.84
Rot. Bonds4

About [3-(2,4-dihydroxyphenyl)-2,6-dimethylpyrazolo[5,1-b][1,3]oxazol-7-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone

[3-(2,4-dihydroxyphenyl)-2,6-dimethylpyrazolo[5,1-b][1,3]oxazol-7-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 143936861) has the molecular formula C25H25N3O6 and a molecular weight of 463.49 g/mol. Its IUPAC name is [3-(2,4-dihydroxyphenyl)-2,6-dimethylpyrazolo[5,1-b][1,3]oxazol-7-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[3-(2,4-dihydroxyphenyl)-2,6-dimethylpyrazolo[5,1-b][1,3]oxazol-7-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID143936861
Molecular FormulaC25H25N3O6
Molecular Weight463.49 g/mol
Exact Mass463.17
IUPAC Name[3-(2,4-dihydroxyphenyl)-2,6-dimethylpyrazolo[5,1-b][1,3]oxazol-7-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1c(C)nn3c(-c4ccc(O)cc4O)c(C)oc13)CC2
InChIInChI=1S/C25H25N3O6/c1-13-22(24(31)27-8-7-15-9-20(32-3)21(33-4)10-16(15)12-27)25-28(26-13)23(14(2)34-25)18-6-5-17(29)11-19(18)30/h5-6,9-11,29-30H,7-8,12H2,1-4H3
InChIKeyUGLKMKYKHCNMAO-UHFFFAOYSA-N
XLogP3.84
TPSA109.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [3-(2,4-dihydroxyphenyl)-2,6-dimethylpyrazolo[5,1-b][1,3]oxazol-7-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone with MolForge

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Related Compounds

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2,4,6-trimethylphenyl)methanone
CID 84544905
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methylpyrazolo[1,5-b]pyridazin-3-yl)methanone
CID 138807154
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2,5-dimethylfuran-3-yl)methanone
CID 110855212
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1,3-dimethylpyrazol-4-yl)methanone
CID 110855217
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 4839684
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[5-(furan-2-yl)-3-methyl-1,2-oxazol-4-yl]methanone
CID 46096954
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 780505
(2-bromophenyl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 1129388
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-quinoxalin-6-ylmethanone
CID 110690549
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
CID 50965530
[4-(aminomethyl)phenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 119266159
methyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 14249080

Frequently Asked Questions

What is the IUPAC name of [3-(2,4-dihydroxyphenyl)-2,6-dimethylpyrazolo[5,1-b][1,3]oxazol-7-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [3-(2,4-dihydroxyphenyl)-2,6-dimethylpyrazolo[5,1-b][1,3]oxazol-7-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 143936861) is [3-(2,4-dihydroxyphenyl)-2,6-dimethylpyrazolo[5,1-b][1,3]oxazol-7-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [3-(2,4-dihydroxyphenyl)-2,6-dimethylpyrazolo[5,1-b][1,3]oxazol-7-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [3-(2,4-dihydroxyphenyl)-2,6-dimethylpyrazolo[5,1-b][1,3]oxazol-7-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone is COc1cc2c(cc1OC)CN(C(=O)c1c(C)nn3c(-c4ccc(O)cc4O)c(C)oc13)CC2.
What is the InChIKey of [3-(2,4-dihydroxyphenyl)-2,6-dimethylpyrazolo[5,1-b][1,3]oxazol-7-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is UGLKMKYKHCNMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O6/c1-13-22(24(31)27-8-7-15-9-20(32-3)21(33-4)10-16(15)12-27)25-28(26-13)23(14(2)34-25)18-6-5-17(29)11-19(18)30/h5-6,9-11,29-30H,7-8,12H2,1-4H3.
What are the key properties of [3-(2,4-dihydroxyphenyl)-2,6-dimethylpyrazolo[5,1-b][1,3]oxazol-7-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[3-(2,4-dihydroxyphenyl)-2,6-dimethylpyrazolo[5,1-b][1,3]oxazol-7-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 463.49 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,4-dihydroxyphenyl)-2,6-dimethylpyrazolo[5,1-b][1,3]oxazol-7-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 143936861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).