2-(2-acetyl-1H-isoquinolin-1-yl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]acetamide

C25H29N3O3 — CID 18117485

IUPAC2-(2-acetyl-1H-isoquinolin-1-yl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]acetamide
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)NCc1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C25H29N3O3/c1-19(29)28-11-10-22-4-2-3-5-23(22)24(28)16-25(30)26-17-20-6-8-21(9-7-20)18-27-12-14-31-15-13-27/h2-11,24H,12-18H2,1H3,(H,26,30)
InChIKeyQPYVFGCGEAXPDG-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.10
Rot. Bonds6

About 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]acetamide

2-(2-acetyl-1H-isoquinolin-1-yl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]acetamide (PubChem CID 18117485) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(2-acetyl-1H-isoquinolin-1-yl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]acetamide
PubChem CID18117485
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name2-(2-acetyl-1H-isoquinolin-1-yl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]acetamide
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)NCc1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C25H29N3O3/c1-19(29)28-11-10-22-4-2-3-5-23(22)24(28)16-25(30)26-17-20-6-8-21(9-7-20)18-27-12-14-31-15-13-27/h2-11,24H,12-18H2,1H3,(H,26,30)
InChIKeyQPYVFGCGEAXPDG-UHFFFAOYSA-N
XLogP3.10
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]acetamide (CID 18117485) is 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]acetamide is CC(=O)N1C=Cc2ccccc2C1CC(=O)NCc1ccc(CN2CCOCC2)cc1.
What is the InChIKey of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]acetamide?
The InChIKey is QPYVFGCGEAXPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-19(29)28-11-10-22-4-2-3-5-23(22)24(28)16-25(30)26-17-20-6-8-21(9-7-20)18-27-12-14-31-15-13-27/h2-11,24H,12-18H2,1H3,(H,26,30).
What are the key properties of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]acetamide?
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]acetamide has a molecular weight of 419.53 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 18117485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).