N-ethyl-3-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide

C26H31N3O4 — CID 11568610

IUPACN-ethyl-3-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide
SMILESCCNC(=O)c1ccc(C)c(-n2ccc3ccc(OCCN4CCC(O)CC4)cc3c2=O)c1
InChIInChI=1S/C26H31N3O4/c1-3-27-25(31)20-5-4-18(2)24(16-20)29-13-8-19-6-7-22(17-23(19)26(29)32)33-15-14-28-11-9-21(30)10-12-28/h4-8,13,16-17,21,30H,3,9-12,14-15H2,1-2H3,(H,27,31)
InChIKeyQOZRCJQGEKSSFD-UHFFFAOYSA-N
MW449.55 g/mol
LogP2.88
Rot. Bonds7

About N-ethyl-3-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide

N-ethyl-3-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide (PubChem CID 11568610) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is N-ethyl-3-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-ethyl-3-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide
PubChem CID11568610
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC NameN-ethyl-3-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide
SMILESCCNC(=O)c1ccc(C)c(-n2ccc3ccc(OCCN4CCC(O)CC4)cc3c2=O)c1
InChIInChI=1S/C26H31N3O4/c1-3-27-25(31)20-5-4-18(2)24(16-20)29-13-8-19-6-7-22(17-23(19)26(29)32)33-15-14-28-11-9-21(30)10-12-28/h4-8,13,16-17,21,30H,3,9-12,14-15H2,1-2H3,(H,27,31)
InChIKeyQOZRCJQGEKSSFD-UHFFFAOYSA-N
XLogP2.88
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-ethyl-3-[7-[2-[ethyl(methyl)amino]ethoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide
CID 11509732
N-cyclopropyl-3-[7-[3-[(3S)-3-fluoropyrrolidin-1-yl]propoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide
CID 11705334
N-cyclopropyl-3-[7-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide
CID 11496692
N-cyclopropyl-3-[7-[3-(3-fluoropiperidin-1-yl)propoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide
CID 11525820
2-(5-amino-2-methylphenyl)-7-(2-pyrrolidin-1-ylethoxy)isoquinolin-1-one
CID 25178486
N-cyclopropyl-3-[7-[2-[2-methoxyethyl(propan-2-yl)amino]ethoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide
CID 11719892
[2-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1-oxoisoquinolin-7-yl] trifluoromethanesulfonate
CID 86620853
N-cyclopropyl-4-methyl-3-[7-[3-[methyl(oxan-4-yl)amino]propoxy]-1-oxoisoquinolin-2-yl]benzamide
CID 11504102
N-[4-methyl-3-[1-oxo-7-(2-pyrrolidin-1-ylethoxy)isoquinolin-2-yl]phenyl]-2-thiophen-2-ylpyridine-4-carboxamide
CID 24780381
N-ethyl-6-(3-piperidin-1-ylpropoxy)naphthalene-2-carboxamide
CID 69070873
N-cyclopropyl-3-[6-(2-imidazol-1-ylethoxy)-4-oxoquinazolin-3-yl]-4-methylbenzamide
CID 66918934
3-[6-(2-acetamidoethoxy)-4-oxoquinazolin-3-yl]-N-cyclopropyl-4-methylbenzamide
CID 66919080

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide?
The IUPAC name of N-ethyl-3-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide (CID 11568610) is N-ethyl-3-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-ethyl-3-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide?
The canonical SMILES for N-ethyl-3-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide is CCNC(=O)c1ccc(C)c(-n2ccc3ccc(OCCN4CCC(O)CC4)cc3c2=O)c1.
What is the InChIKey of N-ethyl-3-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide?
The InChIKey is QOZRCJQGEKSSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-3-27-25(31)20-5-4-18(2)24(16-20)29-13-8-19-6-7-22(17-23(19)26(29)32)33-15-14-28-11-9-21(30)10-12-28/h4-8,13,16-17,21,30H,3,9-12,14-15H2,1-2H3,(H,27,31).
What are the key properties of N-ethyl-3-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide?
N-ethyl-3-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide has a molecular weight of 449.55 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide is sourced from PubChem (CID 11568610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).