ethyl 2-[6-[(4,6-dichloropyrimidine-5-carbonyl)-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate

C26H34Cl2N4O5Si — CID 89256088

IUPACethyl 2-[6-[(4,6-dichloropyrimidine-5-carbonyl)-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
SMILESCCOC(=O)CN1CCc2cc(N(CCCC(C)(C)[Si](C)(C)O)C(=O)c3c(Cl)ncnc3Cl)ccc2C1=O
InChIInChI=1S/C26H34Cl2N4O5Si/c1-6-37-20(33)15-31-13-10-17-14-18(8-9-19(17)24(31)34)32(12-7-11-26(2,3)38(4,5)36)25(35)21-22(27)29-16-30-23(21)28/h8-9,14,16,36H,6-7,10-13,15H2,1-5H3
InChIKeyYNCYDFOXAIPXMN-UHFFFAOYSA-N
MW581.57 g/mol
LogP4.75
Rot. Bonds10

About ethyl 2-[6-[(4,6-dichloropyrimidine-5-carbonyl)-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate

ethyl 2-[6-[(4,6-dichloropyrimidine-5-carbonyl)-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate (PubChem CID 89256088) has the molecular formula C26H34Cl2N4O5Si and a molecular weight of 581.57 g/mol. Its IUPAC name is ethyl 2-[6-[(4,6-dichloropyrimidine-5-carbonyl)-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-[(4,6-dichloropyrimidine-5-carbonyl)-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
PubChem CID89256088
Molecular FormulaC26H34Cl2N4O5Si
Molecular Weight581.57 g/mol
Exact Mass580.17
IUPAC Nameethyl 2-[6-[(4,6-dichloropyrimidine-5-carbonyl)-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
SMILESCCOC(=O)CN1CCc2cc(N(CCCC(C)(C)[Si](C)(C)O)C(=O)c3c(Cl)ncnc3Cl)ccc2C1=O
InChIInChI=1S/C26H34Cl2N4O5Si/c1-6-37-20(33)15-31-13-10-17-14-18(8-9-19(17)24(31)34)32(12-7-11-26(2,3)38(4,5)36)25(35)21-22(27)29-16-30-23(21)28/h8-9,14,16,36H,6-7,10-13,15H2,1-5H3
InChIKeyYNCYDFOXAIPXMN-UHFFFAOYSA-N
XLogP4.75
TPSA112.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.57
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[6-[(4,6-dichloropyrimidine-5-carbonyl)-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[3-[4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]-2-ethylphenyl]-2-oxoimidazolidin-1-yl]acetate
CID 121468243
ethyl 2-[6-(4-aminophenyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
CID 89240022
ethyl 2-[6-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
CID 57116298
ethyl 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
CID 142613401
2-[6-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;ethyl 2-[6-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate;methane
CID 159488455
ethyl 2-[6-(4-amino-5-oxo-7,8-dihydro-6H-oxepino[2,3-d]pyrimidin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
CID 118299480
ethyl 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate;hydrochloride
CID 142613400
ethyl 2-[6-[(3-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
CID 69037826
ethyl 2-[1-oxo-6-(6-propan-2-ylsulfanyl-2-pyridinyl)-3,4-dihydroisoquinolin-2-yl]acetate
CID 121446996
ethyl 3-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloro-1-methylpyrimidin-1-ium-5-carbonyl)amino]-2-chlorophenyl]-2-oxoimidazolidin-1-yl]propanoate
CID 123243983
N-(5-chloropyrimidin-2-yl)-2-(6-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)acetamide;ethane
CID 169212369
6-chloro-2-(2-methylprop-2-enyl)-3,4-dihydroisoquinolin-1-one
CID 143675071

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[(4,6-dichloropyrimidine-5-carbonyl)-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate?
The IUPAC name of ethyl 2-[6-[(4,6-dichloropyrimidine-5-carbonyl)-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate (CID 89256088) is ethyl 2-[6-[(4,6-dichloropyrimidine-5-carbonyl)-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[6-[(4,6-dichloropyrimidine-5-carbonyl)-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate?
The canonical SMILES for ethyl 2-[6-[(4,6-dichloropyrimidine-5-carbonyl)-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate is CCOC(=O)CN1CCc2cc(N(CCCC(C)(C)[Si](C)(C)O)C(=O)c3c(Cl)ncnc3Cl)ccc2C1=O.
What is the InChIKey of ethyl 2-[6-[(4,6-dichloropyrimidine-5-carbonyl)-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate?
The InChIKey is YNCYDFOXAIPXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34Cl2N4O5Si/c1-6-37-20(33)15-31-13-10-17-14-18(8-9-19(17)24(31)34)32(12-7-11-26(2,3)38(4,5)36)25(35)21-22(27)29-16-30-23(21)28/h8-9,14,16,36H,6-7,10-13,15H2,1-5H3.
What are the key properties of ethyl 2-[6-[(4,6-dichloropyrimidine-5-carbonyl)-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate?
ethyl 2-[6-[(4,6-dichloropyrimidine-5-carbonyl)-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate has a molecular weight of 581.57 g/mol, XLogP of 4.75, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[(4,6-dichloropyrimidine-5-carbonyl)-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate is sourced from PubChem (CID 89256088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).