2-(4-methoxy-3-methylphenyl)-N-[1-oxo-2-[3-(2-oxopyrrolidin-1-yl)propyl]isoquinolin-5-yl]acetamide

C26H29N3O4 — CID 59579377

IUPAC2-(4-methoxy-3-methylphenyl)-N-[1-oxo-2-[3-(2-oxopyrrolidin-1-yl)propyl]isoquinolin-5-yl]acetamide
SMILESCOc1ccc(CC(=O)Nc2cccc3c(=O)n(CCCN4CCCC4=O)ccc23)cc1C
InChIInChI=1S/C26H29N3O4/c1-18-16-19(9-10-23(18)33-2)17-24(30)27-22-7-3-6-21-20(22)11-15-29(26(21)32)14-5-13-28-12-4-8-25(28)31/h3,6-7,9-11,15-16H,4-5,8,12-14,17H2,1-2H3,(H,27,30)
InChIKeyXDNCCLCQRJEUDN-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.51
Rot. Bonds8

About 2-(4-methoxy-3-methylphenyl)-N-[1-oxo-2-[3-(2-oxopyrrolidin-1-yl)propyl]isoquinolin-5-yl]acetamide

2-(4-methoxy-3-methylphenyl)-N-[1-oxo-2-[3-(2-oxopyrrolidin-1-yl)propyl]isoquinolin-5-yl]acetamide (PubChem CID 59579377) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is 2-(4-methoxy-3-methylphenyl)-N-[1-oxo-2-[3-(2-oxopyrrolidin-1-yl)propyl]isoquinolin-5-yl]acetamide.

Molecular Properties

Compound Name2-(4-methoxy-3-methylphenyl)-N-[1-oxo-2-[3-(2-oxopyrrolidin-1-yl)propyl]isoquinolin-5-yl]acetamide
PubChem CID59579377
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name2-(4-methoxy-3-methylphenyl)-N-[1-oxo-2-[3-(2-oxopyrrolidin-1-yl)propyl]isoquinolin-5-yl]acetamide
SMILESCOc1ccc(CC(=O)Nc2cccc3c(=O)n(CCCN4CCCC4=O)ccc23)cc1C
InChIInChI=1S/C26H29N3O4/c1-18-16-19(9-10-23(18)33-2)17-24(30)27-22-7-3-6-21-20(22)11-15-29(26(21)32)14-5-13-28-12-4-8-25(28)31/h3,6-7,9-11,15-16H,4-5,8,12-14,17H2,1-2H3,(H,27,30)
InChIKeyXDNCCLCQRJEUDN-UHFFFAOYSA-N
XLogP3.51
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-3-methylphenyl)-N-[1-oxo-2-[3-(2-oxopyrrolidin-1-yl)propyl]isoquinolin-5-yl]acetamide?
The IUPAC name of 2-(4-methoxy-3-methylphenyl)-N-[1-oxo-2-[3-(2-oxopyrrolidin-1-yl)propyl]isoquinolin-5-yl]acetamide (CID 59579377) is 2-(4-methoxy-3-methylphenyl)-N-[1-oxo-2-[3-(2-oxopyrrolidin-1-yl)propyl]isoquinolin-5-yl]acetamide.
What is the SMILES notation for 2-(4-methoxy-3-methylphenyl)-N-[1-oxo-2-[3-(2-oxopyrrolidin-1-yl)propyl]isoquinolin-5-yl]acetamide?
The canonical SMILES for 2-(4-methoxy-3-methylphenyl)-N-[1-oxo-2-[3-(2-oxopyrrolidin-1-yl)propyl]isoquinolin-5-yl]acetamide is COc1ccc(CC(=O)Nc2cccc3c(=O)n(CCCN4CCCC4=O)ccc23)cc1C.
What is the InChIKey of 2-(4-methoxy-3-methylphenyl)-N-[1-oxo-2-[3-(2-oxopyrrolidin-1-yl)propyl]isoquinolin-5-yl]acetamide?
The InChIKey is XDNCCLCQRJEUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-18-16-19(9-10-23(18)33-2)17-24(30)27-22-7-3-6-21-20(22)11-15-29(26(21)32)14-5-13-28-12-4-8-25(28)31/h3,6-7,9-11,15-16H,4-5,8,12-14,17H2,1-2H3,(H,27,30).
What are the key properties of 2-(4-methoxy-3-methylphenyl)-N-[1-oxo-2-[3-(2-oxopyrrolidin-1-yl)propyl]isoquinolin-5-yl]acetamide?
2-(4-methoxy-3-methylphenyl)-N-[1-oxo-2-[3-(2-oxopyrrolidin-1-yl)propyl]isoquinolin-5-yl]acetamide has a molecular weight of 447.54 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-3-methylphenyl)-N-[1-oxo-2-[3-(2-oxopyrrolidin-1-yl)propyl]isoquinolin-5-yl]acetamide is sourced from PubChem (CID 59579377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).