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

C24H29N3O3 — CID 11509732

IUPACN-ethyl-3-[7-[2-[ethyl(methyl)amino]ethoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide
SMILESCCNC(=O)c1ccc(C)c(-n2ccc3ccc(OCCN(C)CC)cc3c2=O)c1
InChIInChI=1S/C24H29N3O3/c1-5-25-23(28)19-8-7-17(3)22(15-19)27-12-11-18-9-10-20(16-21(18)24(27)29)30-14-13-26(4)6-2/h7-12,15-16H,5-6,13-14H2,1-4H3,(H,25,28)
InChIKeyULMQADDNCKBQLV-UHFFFAOYSA-N
MW407.51 g/mol
LogP3.38
Rot. Bonds8

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

N-ethyl-3-[7-[2-[ethyl(methyl)amino]ethoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide (PubChem CID 11509732) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is N-ethyl-3-[7-[2-[ethyl(methyl)amino]ethoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-ethyl-3-[7-[2-[ethyl(methyl)amino]ethoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide
PubChem CID11509732
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC NameN-ethyl-3-[7-[2-[ethyl(methyl)amino]ethoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide
SMILESCCNC(=O)c1ccc(C)c(-n2ccc3ccc(OCCN(C)CC)cc3c2=O)c1
InChIInChI=1S/C24H29N3O3/c1-5-25-23(28)19-8-7-17(3)22(15-19)27-12-11-18-9-10-20(16-21(18)24(27)29)30-14-13-26(4)6-2/h7-12,15-16H,5-6,13-14H2,1-4H3,(H,25,28)
InChIKeyULMQADDNCKBQLV-UHFFFAOYSA-N
XLogP3.38
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-3-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide
CID 11568610
N-cyclopropyl-3-[7-[2-[2-methoxyethyl(propan-2-yl)amino]ethoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide
CID 11719892
N-cyclopropyl-4-methyl-3-[7-[3-[methyl(oxan-4-yl)amino]propoxy]-1-oxoisoquinolin-2-yl]benzamide
CID 11504102
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-fluoropiperidin-1-yl)propoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide
CID 11525820
N-cyclopropyl-3-[7-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide
CID 11496692
[2-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1-oxoisoquinolin-7-yl] trifluoromethanesulfonate
CID 86620853
N-cyclopropyl-3-[6-[2-[2-methoxyethyl(propan-2-yl)amino]ethoxy]-4-oxoquinazolin-3-yl]-4-methylbenzamide
CID 66918846
4-[2-(dimethylamino)ethoxy]-N-ethylbenzamide
CID 110465146
3-[6-(2-acetamidoethoxy)-4-oxoquinazolin-3-yl]-N-cyclopropyl-4-methylbenzamide
CID 66919080
2-(5-amino-2-methylphenyl)-7-(2-pyrrolidin-1-ylethoxy)isoquinolin-1-one
CID 25178486
N-cyclopropyl-3-[6-(2-imidazol-1-ylethoxy)-4-oxoquinazolin-3-yl]-4-methylbenzamide
CID 66918934

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[7-[2-[ethyl(methyl)amino]ethoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide?
The IUPAC name of N-ethyl-3-[7-[2-[ethyl(methyl)amino]ethoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide (CID 11509732) is N-ethyl-3-[7-[2-[ethyl(methyl)amino]ethoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-ethyl-3-[7-[2-[ethyl(methyl)amino]ethoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide?
The canonical SMILES for N-ethyl-3-[7-[2-[ethyl(methyl)amino]ethoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide is CCNC(=O)c1ccc(C)c(-n2ccc3ccc(OCCN(C)CC)cc3c2=O)c1.
What is the InChIKey of N-ethyl-3-[7-[2-[ethyl(methyl)amino]ethoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide?
The InChIKey is ULMQADDNCKBQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-5-25-23(28)19-8-7-17(3)22(15-19)27-12-11-18-9-10-20(16-21(18)24(27)29)30-14-13-26(4)6-2/h7-12,15-16H,5-6,13-14H2,1-4H3,(H,25,28).
What are the key properties of N-ethyl-3-[7-[2-[ethyl(methyl)amino]ethoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide?
N-ethyl-3-[7-[2-[ethyl(methyl)amino]ethoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide has a molecular weight of 407.51 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[7-[2-[ethyl(methyl)amino]ethoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide is sourced from PubChem (CID 11509732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).