N-[(4-ethylphenyl)methyl]-3-methyl-1-oxo-N-(pyridin-3-ylmethyl)-4H-isochromene-3-carboxamide

C26H26N2O3 — CID 55360696

IUPACN-[(4-ethylphenyl)methyl]-3-methyl-1-oxo-N-(pyridin-3-ylmethyl)-4H-isochromene-3-carboxamide
SMILESCCc1ccc(CN(Cc2cccnc2)C(=O)C2(C)Cc3ccccc3C(=O)O2)cc1
InChIInChI=1S/C26H26N2O3/c1-3-19-10-12-20(13-11-19)17-28(18-21-7-6-14-27-16-21)25(30)26(2)15-22-8-4-5-9-23(22)24(29)31-26/h4-14,16H,3,15,17-18H2,1-2H3
InChIKeyLERKMAGNRNZMHS-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.34
Rot. Bonds6

About N-[(4-ethylphenyl)methyl]-3-methyl-1-oxo-N-(pyridin-3-ylmethyl)-4H-isochromene-3-carboxamide

N-[(4-ethylphenyl)methyl]-3-methyl-1-oxo-N-(pyridin-3-ylmethyl)-4H-isochromene-3-carboxamide (PubChem CID 55360696) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is N-[(4-ethylphenyl)methyl]-3-methyl-1-oxo-N-(pyridin-3-ylmethyl)-4H-isochromene-3-carboxamide.

Molecular Properties

Compound NameN-[(4-ethylphenyl)methyl]-3-methyl-1-oxo-N-(pyridin-3-ylmethyl)-4H-isochromene-3-carboxamide
PubChem CID55360696
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC NameN-[(4-ethylphenyl)methyl]-3-methyl-1-oxo-N-(pyridin-3-ylmethyl)-4H-isochromene-3-carboxamide
SMILESCCc1ccc(CN(Cc2cccnc2)C(=O)C2(C)Cc3ccccc3C(=O)O2)cc1
InChIInChI=1S/C26H26N2O3/c1-3-19-10-12-20(13-11-19)17-28(18-21-7-6-14-27-16-21)25(30)26(2)15-22-8-4-5-9-23(22)24(29)31-26/h4-14,16H,3,15,17-18H2,1-2H3
InChIKeyLERKMAGNRNZMHS-UHFFFAOYSA-N
XLogP4.34
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,3-dimethyl-1-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-4H-isochromene-3-carboxamide
CID 56777821
(3R)-N-[(3-chlorophenyl)methyl]-N,3-dimethyl-1-oxo-4H-isochromene-3-carboxamide
CID 95273884
N-(furan-2-ylmethyl)-3-methyl-1-oxo-N-(thiophen-2-ylmethyl)-4H-isochromene-3-carboxamide
CID 78791743
N-[4-(diethylcarbamoyl)phenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 78710241
N-[(4-ethylphenyl)methyl]-2-oxo-N-(pyridin-3-ylmethyl)-1H-pyridine-4-carboxamide
CID 75426702
3-methyl-1-oxo-N-pentan-3-yl-4H-isochromene-3-carboxamide
CID 24680936
ethane;ethylbenzene;3-ethylpyridine
CID 145171299
methyl (3S)-3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 907846
(2S)-N-[(4-ethylphenyl)methyl]-2-(3-methylphenoxy)-N-(pyridin-3-ylmethyl)propanamide
CID 8852538
N-[(4-ethylphenyl)methyl]-2-phenyl-N-(pyridin-3-ylmethyl)triazole-4-carboxamide
CID 99146934
3-ethylpyridine
CID 10823
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[(4-ethylphenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide
CID 31121156

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylphenyl)methyl]-3-methyl-1-oxo-N-(pyridin-3-ylmethyl)-4H-isochromene-3-carboxamide?
The IUPAC name of N-[(4-ethylphenyl)methyl]-3-methyl-1-oxo-N-(pyridin-3-ylmethyl)-4H-isochromene-3-carboxamide (CID 55360696) is N-[(4-ethylphenyl)methyl]-3-methyl-1-oxo-N-(pyridin-3-ylmethyl)-4H-isochromene-3-carboxamide.
What is the SMILES notation for N-[(4-ethylphenyl)methyl]-3-methyl-1-oxo-N-(pyridin-3-ylmethyl)-4H-isochromene-3-carboxamide?
The canonical SMILES for N-[(4-ethylphenyl)methyl]-3-methyl-1-oxo-N-(pyridin-3-ylmethyl)-4H-isochromene-3-carboxamide is CCc1ccc(CN(Cc2cccnc2)C(=O)C2(C)Cc3ccccc3C(=O)O2)cc1.
What is the InChIKey of N-[(4-ethylphenyl)methyl]-3-methyl-1-oxo-N-(pyridin-3-ylmethyl)-4H-isochromene-3-carboxamide?
The InChIKey is LERKMAGNRNZMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3/c1-3-19-10-12-20(13-11-19)17-28(18-21-7-6-14-27-16-21)25(30)26(2)15-22-8-4-5-9-23(22)24(29)31-26/h4-14,16H,3,15,17-18H2,1-2H3.
What are the key properties of N-[(4-ethylphenyl)methyl]-3-methyl-1-oxo-N-(pyridin-3-ylmethyl)-4H-isochromene-3-carboxamide?
N-[(4-ethylphenyl)methyl]-3-methyl-1-oxo-N-(pyridin-3-ylmethyl)-4H-isochromene-3-carboxamide has a molecular weight of 414.51 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylphenyl)methyl]-3-methyl-1-oxo-N-(pyridin-3-ylmethyl)-4H-isochromene-3-carboxamide is sourced from PubChem (CID 55360696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).