2-(2-acetyl-1H-isoquinolin-1-yl)-N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]acetamide

C24H25ClN2O4 — CID 60576020

IUPAC2-(2-acetyl-1H-isoquinolin-1-yl)-N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]acetamide
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1cc(Cl)ccc1OCC1CCCO1
InChIInChI=1S/C24H25ClN2O4/c1-16(28)27-11-10-17-5-2-3-7-20(17)22(27)14-24(29)26-21-13-18(25)8-9-23(21)31-15-19-6-4-12-30-19/h2-3,5,7-11,13,19,22H,4,6,12,14-15H2,1H3,(H,26,29)
InChIKeyIUYRBIUWCHKLDM-UHFFFAOYSA-N
MW440.93 g/mol
LogP4.80
Rot. Bonds6

About 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]acetamide

2-(2-acetyl-1H-isoquinolin-1-yl)-N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]acetamide (PubChem CID 60576020) has the molecular formula C24H25ClN2O4 and a molecular weight of 440.93 g/mol. Its IUPAC name is 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-(2-acetyl-1H-isoquinolin-1-yl)-N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]acetamide
PubChem CID60576020
Molecular FormulaC24H25ClN2O4
Molecular Weight440.93 g/mol
Exact Mass440.15
IUPAC Name2-(2-acetyl-1H-isoquinolin-1-yl)-N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]acetamide
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1cc(Cl)ccc1OCC1CCCO1
InChIInChI=1S/C24H25ClN2O4/c1-16(28)27-11-10-17-5-2-3-7-20(17)22(27)14-24(29)26-21-13-18(25)8-9-23(21)31-15-19-6-4-12-30-19/h2-3,5,7-11,13,19,22H,4,6,12,14-15H2,1H3,(H,26,29)
InChIKeyIUYRBIUWCHKLDM-UHFFFAOYSA-N
XLogP4.80
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.93
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]acetamide with MolForge

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Related Compounds

2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 9073401
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 51238433
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]acetamide;hydrochloride
CID 119743213
4-amino-N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]butanamide;hydrochloride
CID 119300240
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(2-methylphenyl)acetamide
CID 8872295
ethyl 4-[5-chloro-2-[[(2S)-oxolan-2-yl]methoxy]anilino]-4-oxobutanoate
CID 52505583
3-(2-aminophenyl)-N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]propanamide
CID 120609593
4-amino-N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]-3-methoxybutanamide
CID 120589868
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2,3-dichlorophenyl)acetamide
CID 51229591
2-[[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120976807
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(2-methyl-4-phenylphenyl)acetamide
CID 51938055
1-[5-chloro-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]-3-(2-hydroxyethyl)urea
CID 95265922

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]acetamide?
The IUPAC name of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]acetamide (CID 60576020) is 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]acetamide.
What is the SMILES notation for 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]acetamide?
The canonical SMILES for 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]acetamide is CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1cc(Cl)ccc1OCC1CCCO1.
What is the InChIKey of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]acetamide?
The InChIKey is IUYRBIUWCHKLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O4/c1-16(28)27-11-10-17-5-2-3-7-20(17)22(27)14-24(29)26-21-13-18(25)8-9-23(21)31-15-19-6-4-12-30-19/h2-3,5,7-11,13,19,22H,4,6,12,14-15H2,1H3,(H,26,29).
What are the key properties of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]acetamide?
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]acetamide has a molecular weight of 440.93 g/mol, XLogP of 4.80, 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-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]acetamide is sourced from PubChem (CID 60576020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).