N-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-2-(3-propan-2-yloxyphenyl)acetamide

C28H27ClN2O3 — CID 22401356

IUPACN-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-2-(3-propan-2-yloxyphenyl)acetamide
SMILESCC(C)Oc1cccc(CC(=O)NCc2c(-c3ccccc3)c3cc(Cl)ccc3c(=O)n2C)c1
InChIInChI=1S/C28H27ClN2O3/c1-18(2)34-22-11-7-8-19(14-22)15-26(32)30-17-25-27(20-9-5-4-6-10-20)24-16-21(29)12-13-23(24)28(33)31(25)3/h4-14,16,18H,15,17H2,1-3H3,(H,30,32)
InChIKeyNEEWXGYAFWEKOB-UHFFFAOYSA-N
MW474.99 g/mol
LogP5.51
Rot. Bonds7

About N-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-2-(3-propan-2-yloxyphenyl)acetamide

N-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-2-(3-propan-2-yloxyphenyl)acetamide (PubChem CID 22401356) has the molecular formula C28H27ClN2O3 and a molecular weight of 474.99 g/mol. Its IUPAC name is N-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-2-(3-propan-2-yloxyphenyl)acetamide.

Molecular Properties

Compound NameN-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-2-(3-propan-2-yloxyphenyl)acetamide
PubChem CID22401356
Molecular FormulaC28H27ClN2O3
Molecular Weight474.99 g/mol
Exact Mass474.17
IUPAC NameN-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-2-(3-propan-2-yloxyphenyl)acetamide
SMILESCC(C)Oc1cccc(CC(=O)NCc2c(-c3ccccc3)c3cc(Cl)ccc3c(=O)n2C)c1
InChIInChI=1S/C28H27ClN2O3/c1-18(2)34-22-11-7-8-19(14-22)15-26(32)30-17-25-27(20-9-5-4-6-10-20)24-16-21(29)12-13-23(24)28(33)31(25)3/h4-14,16,18H,15,17H2,1-3H3,(H,30,32)
InChIKeyNEEWXGYAFWEKOB-UHFFFAOYSA-N
XLogP5.51
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.99
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-2-(3-propan-2-yloxyphenyl)acetamide?
The IUPAC name of N-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-2-(3-propan-2-yloxyphenyl)acetamide (CID 22401356) is N-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-2-(3-propan-2-yloxyphenyl)acetamide.
What is the SMILES notation for N-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-2-(3-propan-2-yloxyphenyl)acetamide?
The canonical SMILES for N-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-2-(3-propan-2-yloxyphenyl)acetamide is CC(C)Oc1cccc(CC(=O)NCc2c(-c3ccccc3)c3cc(Cl)ccc3c(=O)n2C)c1.
What is the InChIKey of N-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-2-(3-propan-2-yloxyphenyl)acetamide?
The InChIKey is NEEWXGYAFWEKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN2O3/c1-18(2)34-22-11-7-8-19(14-22)15-26(32)30-17-25-27(20-9-5-4-6-10-20)24-16-21(29)12-13-23(24)28(33)31(25)3/h4-14,16,18H,15,17H2,1-3H3,(H,30,32).
What are the key properties of N-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-2-(3-propan-2-yloxyphenyl)acetamide?
N-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-2-(3-propan-2-yloxyphenyl)acetamide has a molecular weight of 474.99 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-2-(3-propan-2-yloxyphenyl)acetamide is sourced from PubChem (CID 22401356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).