2-methyl-8-[2-tri(propan-2-yl)silylethynyl]isoquinolin-1-one

C21H29NOSi — CID 132602501

IUPAC2-methyl-8-[2-tri(propan-2-yl)silylethynyl]isoquinolin-1-one
SMILESCC(C)[Si](C#Cc1cccc2ccn(C)c(=O)c12)(C(C)C)C(C)C
InChIInChI=1S/C21H29NOSi/c1-15(2)24(16(3)4,17(5)6)14-12-19-10-8-9-18-11-13-22(7)21(23)20(18)19/h8-11,13,15-17H,1-7H3
InChIKeyXTSBRNYBFIAZHT-UHFFFAOYSA-N
MW339.56 g/mol
LogP5.11
Rot. Bonds3

About 2-methyl-8-[2-tri(propan-2-yl)silylethynyl]isoquinolin-1-one

2-methyl-8-[2-tri(propan-2-yl)silylethynyl]isoquinolin-1-one (PubChem CID 132602501) has the molecular formula C21H29NOSi and a molecular weight of 339.56 g/mol. Its IUPAC name is 2-methyl-8-[2-tri(propan-2-yl)silylethynyl]isoquinolin-1-one.

Molecular Properties

Compound Name2-methyl-8-[2-tri(propan-2-yl)silylethynyl]isoquinolin-1-one
PubChem CID132602501
Molecular FormulaC21H29NOSi
Molecular Weight339.56 g/mol
Exact Mass339.20
IUPAC Name2-methyl-8-[2-tri(propan-2-yl)silylethynyl]isoquinolin-1-one
SMILESCC(C)[Si](C#Cc1cccc2ccn(C)c(=O)c12)(C(C)C)C(C)C
InChIInChI=1S/C21H29NOSi/c1-15(2)24(16(3)4,17(5)6)14-12-19-10-8-9-18-11-13-22(7)21(23)20(18)19/h8-11,13,15-17H,1-7H3
InChIKeyXTSBRNYBFIAZHT-UHFFFAOYSA-N
XLogP5.11
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.56
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tri(propan-2-yl)-[2-[5-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]ethynyl]silane
CID 169050439
2-(1-methyl-7-naphthalen-1-ylindol-6-yl)ethynyl-tri(propan-2-yl)silane
CID 122224652
2,8-dimethylisoquinolin-1-one;ethane
CID 142953957
3-methyl-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-ol
CID 174110724
2-[3,8-dimethyl-10-[2-tri(propan-2-yl)silylethynyl]indolo[7,6-g]indol-5-yl]ethynyl-tri(propan-2-yl)silane
CID 140861263
tri(propan-2-yl)-[2-[8-[8-[8-[2-tri(propan-2-yl)silylethynyl]anthracen-1-yl]anthracen-1-yl]anthracen-1-yl]ethynyl]silane
CID 101376385
[3-methoxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] acetate
CID 163223020
9,18-bis[2-tri(propan-2-yl)silylethynyl]hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene-12,22-dione
CID 102442250
tri(propan-2-yl)-[2-[20-[2-tri(propan-2-yl)silylethynyl]-2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-6-yl]ethynyl]silane
CID 102459339
2-phenoxy-6-[2-tri(propan-2-yl)silylethynyl]benzoic acid
CID 177453222
2-chloro-6-[2-tri(propan-2-yl)silylethynyl]aniline
CID 123985583
1-ethynylpentacene;2-pentacen-1-ylethynyl-tri(propan-2-yl)silane
CID 162196732

Frequently Asked Questions

What is the IUPAC name of 2-methyl-8-[2-tri(propan-2-yl)silylethynyl]isoquinolin-1-one?
The IUPAC name of 2-methyl-8-[2-tri(propan-2-yl)silylethynyl]isoquinolin-1-one (CID 132602501) is 2-methyl-8-[2-tri(propan-2-yl)silylethynyl]isoquinolin-1-one.
What is the SMILES notation for 2-methyl-8-[2-tri(propan-2-yl)silylethynyl]isoquinolin-1-one?
The canonical SMILES for 2-methyl-8-[2-tri(propan-2-yl)silylethynyl]isoquinolin-1-one is CC(C)[Si](C#Cc1cccc2ccn(C)c(=O)c12)(C(C)C)C(C)C.
What is the InChIKey of 2-methyl-8-[2-tri(propan-2-yl)silylethynyl]isoquinolin-1-one?
The InChIKey is XTSBRNYBFIAZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NOSi/c1-15(2)24(16(3)4,17(5)6)14-12-19-10-8-9-18-11-13-22(7)21(23)20(18)19/h8-11,13,15-17H,1-7H3.
What are the key properties of 2-methyl-8-[2-tri(propan-2-yl)silylethynyl]isoquinolin-1-one?
2-methyl-8-[2-tri(propan-2-yl)silylethynyl]isoquinolin-1-one has a molecular weight of 339.56 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-8-[2-tri(propan-2-yl)silylethynyl]isoquinolin-1-one is sourced from PubChem (CID 132602501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).