N-cyclopropyl-3-[7-[2-[2-methoxyethyl(propan-2-yl)amino]ethoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide

C28H35N3O4 — CID 11719892

IUPACN-cyclopropyl-3-[7-[2-[2-methoxyethyl(propan-2-yl)amino]ethoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide
SMILESCOCCN(CCOc1ccc2ccn(-c3cc(C(=O)NC4CC4)ccc3C)c(=O)c2c1)C(C)C
InChIInChI=1S/C28H35N3O4/c1-19(2)30(13-15-34-4)14-16-35-24-10-7-21-11-12-31(28(33)25(21)18-24)26-17-22(6-5-20(26)3)27(32)29-23-8-9-23/h5-7,10-12,17-19,23H,8-9,13-16H2,1-4H3,(H,29,32)
InChIKeyXHUQBZYYMZPHRU-UHFFFAOYSA-N
MW477.61 g/mol
LogP3.93
Rot. Bonds11

About N-cyclopropyl-3-[7-[2-[2-methoxyethyl(propan-2-yl)amino]ethoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide

N-cyclopropyl-3-[7-[2-[2-methoxyethyl(propan-2-yl)amino]ethoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide (PubChem CID 11719892) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is N-cyclopropyl-3-[7-[2-[2-methoxyethyl(propan-2-yl)amino]ethoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[7-[2-[2-methoxyethyl(propan-2-yl)amino]ethoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide
PubChem CID11719892
Molecular FormulaC28H35N3O4
Molecular Weight477.61 g/mol
Exact Mass477.26
IUPAC NameN-cyclopropyl-3-[7-[2-[2-methoxyethyl(propan-2-yl)amino]ethoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide
SMILESCOCCN(CCOc1ccc2ccn(-c3cc(C(=O)NC4CC4)ccc3C)c(=O)c2c1)C(C)C
InChIInChI=1S/C28H35N3O4/c1-19(2)30(13-15-34-4)14-16-35-24-10-7-21-11-12-31(28(33)25(21)18-24)26-17-22(6-5-20(26)3)27(32)29-23-8-9-23/h5-7,10-12,17-19,23H,8-9,13-16H2,1-4H3,(H,29,32)
InChIKeyXHUQBZYYMZPHRU-UHFFFAOYSA-N
XLogP3.93
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopropyl-3-[6-[2-[2-methoxyethyl(propan-2-yl)amino]ethoxy]-4-oxoquinazolin-3-yl]-4-methylbenzamide
CID 66918846
N-cyclopropyl-4-methyl-3-[7-[3-[methyl(oxan-4-yl)amino]propoxy]-1-oxoisoquinolin-2-yl]benzamide
CID 11504102
[2-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1-oxoisoquinolin-7-yl] trifluoromethanesulfonate
CID 86620853
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
N-ethyl-3-[7-[2-[ethyl(methyl)amino]ethoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide
CID 11509732
N-ethyl-3-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide
CID 11568610
3-[6-(2-acetamidoethoxy)-4-oxoquinazolin-3-yl]-N-cyclopropyl-4-methylbenzamide
CID 66919080
N-cyclopropyl-4-methyl-3-[6-[2-[methyl(pyridin-2-ylmethyl)amino]ethoxy]-4-oxoquinazolin-3-yl]benzamide
CID 11237052
N-cyclopropyl-3-[6-(2-imidazol-1-ylethoxy)-4-oxoquinazolin-3-yl]-4-methylbenzamide
CID 66918934
N-cyclopropyl-3-[6-[1-(2-hydroxypropyl)piperidin-4-yl]oxy-4-oxoquinazolin-3-yl]-4-methylbenzamide
CID 66918938

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[7-[2-[2-methoxyethyl(propan-2-yl)amino]ethoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide?
The IUPAC name of N-cyclopropyl-3-[7-[2-[2-methoxyethyl(propan-2-yl)amino]ethoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide (CID 11719892) is N-cyclopropyl-3-[7-[2-[2-methoxyethyl(propan-2-yl)amino]ethoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-3-[7-[2-[2-methoxyethyl(propan-2-yl)amino]ethoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide?
The canonical SMILES for N-cyclopropyl-3-[7-[2-[2-methoxyethyl(propan-2-yl)amino]ethoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide is COCCN(CCOc1ccc2ccn(-c3cc(C(=O)NC4CC4)ccc3C)c(=O)c2c1)C(C)C.
What is the InChIKey of N-cyclopropyl-3-[7-[2-[2-methoxyethyl(propan-2-yl)amino]ethoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide?
The InChIKey is XHUQBZYYMZPHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-19(2)30(13-15-34-4)14-16-35-24-10-7-21-11-12-31(28(33)25(21)18-24)26-17-22(6-5-20(26)3)27(32)29-23-8-9-23/h5-7,10-12,17-19,23H,8-9,13-16H2,1-4H3,(H,29,32).
What are the key properties of N-cyclopropyl-3-[7-[2-[2-methoxyethyl(propan-2-yl)amino]ethoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide?
N-cyclopropyl-3-[7-[2-[2-methoxyethyl(propan-2-yl)amino]ethoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide has a molecular weight of 477.61 g/mol, XLogP of 3.93, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[7-[2-[2-methoxyethyl(propan-2-yl)amino]ethoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide is sourced from PubChem (CID 11719892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).