N-(2,4-dimethoxyphenyl)-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide

C22H23N3O5 — CID 3240426

IUPACN-(2,4-dimethoxyphenyl)-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide
SMILESCOc1ccc(NC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)c(OC)c1
InChIInChI=1S/C22H23N3O5/c1-29-16-7-8-18(19(13-16)30-2)24-20(26)9-11-23-21(27)14-25-12-10-15-5-3-4-6-17(15)22(25)28/h3-8,10,12-13H,9,11,14H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyLFYGOESKVQTITL-UHFFFAOYSA-N
MW409.44 g/mol
LogP2.16
Rot. Bonds8

About N-(2,4-dimethoxyphenyl)-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide

N-(2,4-dimethoxyphenyl)-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide (PubChem CID 3240426) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide
PubChem CID3240426
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC NameN-(2,4-dimethoxyphenyl)-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide
SMILESCOc1ccc(NC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)c(OC)c1
InChIInChI=1S/C22H23N3O5/c1-29-16-7-8-18(19(13-16)30-2)24-20(26)9-11-23-21(27)14-25-12-10-15-5-3-4-6-17(15)22(25)28/h3-8,10,12-13H,9,11,14H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyLFYGOESKVQTITL-UHFFFAOYSA-N
XLogP2.16
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide (CID 3240426) is N-(2,4-dimethoxyphenyl)-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide is COc1ccc(NC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide?
The InChIKey is LFYGOESKVQTITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-29-16-7-8-18(19(13-16)30-2)24-20(26)9-11-23-21(27)14-25-12-10-15-5-3-4-6-17(15)22(25)28/h3-8,10,12-13H,9,11,14H2,1-2H3,(H,23,27)(H,24,26).
What are the key properties of N-(2,4-dimethoxyphenyl)-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide?
N-(2,4-dimethoxyphenyl)-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide has a molecular weight of 409.44 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide is sourced from PubChem (CID 3240426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).