4-[3-[[2-amino-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol

C28H31N3O2 — CID 176896896

IUPAC4-[3-[[2-amino-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol
SMILESCc1cc(-c2cnc(N)c(OCc3cccc(C#CC(C)(C)O)c3)c2)cc2c1CCN(C)C2
InChIInChI=1S/C28H31N3O2/c1-19-12-22(14-24-17-31(4)11-9-25(19)24)23-15-26(27(29)30-16-23)33-18-21-7-5-6-20(13-21)8-10-28(2,3)32/h5-7,12-16,32H,9,11,17-18H2,1-4H3,(H2,29,30)
InChIKeyXQZAWNCLAGCBEE-UHFFFAOYSA-N
MW441.58 g/mol
LogP4.33
Rot. Bonds4

About 4-[3-[[2-amino-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol

4-[3-[[2-amino-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol (PubChem CID 176896896) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is 4-[3-[[2-amino-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[3-[[2-amino-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol
PubChem CID176896896
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC Name4-[3-[[2-amino-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol
SMILESCc1cc(-c2cnc(N)c(OCc3cccc(C#CC(C)(C)O)c3)c2)cc2c1CCN(C)C2
InChIInChI=1S/C28H31N3O2/c1-19-12-22(14-24-17-31(4)11-9-25(19)24)23-15-26(27(29)30-16-23)33-18-21-7-5-6-20(13-21)8-10-28(2,3)32/h5-7,12-16,32H,9,11,17-18H2,1-4H3,(H2,29,30)
InChIKeyXQZAWNCLAGCBEE-UHFFFAOYSA-N
XLogP4.33
TPSA71.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[3-[[2-amino-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol with MolForge

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Related Compounds

4-[3-[[2-amino-5-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol
CID 170445248
4-[3-[[2-amino-5-[1-(3,4,5-trimethylpiperazin-1-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol
CID 170445235
4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-1,1-difluoro-2-methylbut-3-yn-2-ol
CID 166728427
4-[3-[[2-amino-5-(2-cyclohexyl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol
CID 159453535
4-[3-[[2-amino-5-[1-(oxan-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol
CID 158631444
4-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]-2-cyclopentylbut-3-yn-2-ol
CID 170445197
5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-(4,4,4-trifluoro-3-methoxy-3-methylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine
CID 170056665
4-[3-[[2-amino-5-(2-methylsulfonyl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol
CID 166728346
4-[3-[[2-amino-5-(1-piperidin-3-ylpyrazol-4-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol
CID 170445249
3-[[3-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]-5-[2-(1-ethylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine
CID 162020196
2-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-2-hydroxycyclopentan-1-one
CID 158487752
1-[3-[[2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxy-dideuteriomethyl]phenyl]-3-ethylpent-1-yn-3-ol
CID 170533280

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-amino-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[3-[[2-amino-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol (CID 176896896) is 4-[3-[[2-amino-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[3-[[2-amino-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[3-[[2-amino-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol is Cc1cc(-c2cnc(N)c(OCc3cccc(C#CC(C)(C)O)c3)c2)cc2c1CCN(C)C2.
What is the InChIKey of 4-[3-[[2-amino-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol?
The InChIKey is XQZAWNCLAGCBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2/c1-19-12-22(14-24-17-31(4)11-9-25(19)24)23-15-26(27(29)30-16-23)33-18-21-7-5-6-20(13-21)8-10-28(2,3)32/h5-7,12-16,32H,9,11,17-18H2,1-4H3,(H2,29,30).
What are the key properties of 4-[3-[[2-amino-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol?
4-[3-[[2-amino-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol has a molecular weight of 441.58 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-amino-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 176896896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).