N-[2-[cyclohexyl(hydroxy)methyl]-1-oxoisoquinolin-5-yl]-4-methoxy-3-methylbenzamide

C25H28N2O4 — CID 67088059

IUPACN-[2-[cyclohexyl(hydroxy)methyl]-1-oxoisoquinolin-5-yl]-4-methoxy-3-methylbenzamide
SMILESCOc1ccc(C(=O)Nc2cccc3c(=O)n(C(O)C4CCCCC4)ccc23)cc1C
InChIInChI=1S/C25H28N2O4/c1-16-15-18(11-12-22(16)31-2)23(28)26-21-10-6-9-20-19(21)13-14-27(25(20)30)24(29)17-7-4-3-5-8-17/h6,9-15,17,24,29H,3-5,7-8H2,1-2H3,(H,26,28)
InChIKeyKGASVWAKYYIDLJ-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.64
Rot. Bonds5

About N-[2-[cyclohexyl(hydroxy)methyl]-1-oxoisoquinolin-5-yl]-4-methoxy-3-methylbenzamide

N-[2-[cyclohexyl(hydroxy)methyl]-1-oxoisoquinolin-5-yl]-4-methoxy-3-methylbenzamide (PubChem CID 67088059) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is N-[2-[cyclohexyl(hydroxy)methyl]-1-oxoisoquinolin-5-yl]-4-methoxy-3-methylbenzamide.

Molecular Properties

Compound NameN-[2-[cyclohexyl(hydroxy)methyl]-1-oxoisoquinolin-5-yl]-4-methoxy-3-methylbenzamide
PubChem CID67088059
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC NameN-[2-[cyclohexyl(hydroxy)methyl]-1-oxoisoquinolin-5-yl]-4-methoxy-3-methylbenzamide
SMILESCOc1ccc(C(=O)Nc2cccc3c(=O)n(C(O)C4CCCCC4)ccc23)cc1C
InChIInChI=1S/C25H28N2O4/c1-16-15-18(11-12-22(16)31-2)23(28)26-21-10-6-9-20-19(21)13-14-27(25(20)30)24(29)17-7-4-3-5-8-17/h6,9-15,17,24,29H,3-5,7-8H2,1-2H3,(H,26,28)
InChIKeyKGASVWAKYYIDLJ-UHFFFAOYSA-N
XLogP4.64
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-[cyclohexyl(hydroxy)methyl]-1-oxoisoquinolin-5-yl]-4-methoxy-3-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[cyclohexyl(hydroxy)methyl]-1-oxoisoquinolin-5-yl]-4-methoxy-3-methylbenzamide?
The IUPAC name of N-[2-[cyclohexyl(hydroxy)methyl]-1-oxoisoquinolin-5-yl]-4-methoxy-3-methylbenzamide (CID 67088059) is N-[2-[cyclohexyl(hydroxy)methyl]-1-oxoisoquinolin-5-yl]-4-methoxy-3-methylbenzamide.
What is the SMILES notation for N-[2-[cyclohexyl(hydroxy)methyl]-1-oxoisoquinolin-5-yl]-4-methoxy-3-methylbenzamide?
The canonical SMILES for N-[2-[cyclohexyl(hydroxy)methyl]-1-oxoisoquinolin-5-yl]-4-methoxy-3-methylbenzamide is COc1ccc(C(=O)Nc2cccc3c(=O)n(C(O)C4CCCCC4)ccc23)cc1C.
What is the InChIKey of N-[2-[cyclohexyl(hydroxy)methyl]-1-oxoisoquinolin-5-yl]-4-methoxy-3-methylbenzamide?
The InChIKey is KGASVWAKYYIDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-16-15-18(11-12-22(16)31-2)23(28)26-21-10-6-9-20-19(21)13-14-27(25(20)30)24(29)17-7-4-3-5-8-17/h6,9-15,17,24,29H,3-5,7-8H2,1-2H3,(H,26,28).
What are the key properties of N-[2-[cyclohexyl(hydroxy)methyl]-1-oxoisoquinolin-5-yl]-4-methoxy-3-methylbenzamide?
N-[2-[cyclohexyl(hydroxy)methyl]-1-oxoisoquinolin-5-yl]-4-methoxy-3-methylbenzamide has a molecular weight of 420.51 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[cyclohexyl(hydroxy)methyl]-1-oxoisoquinolin-5-yl]-4-methoxy-3-methylbenzamide is sourced from PubChem (CID 67088059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).