N-[(2,6-dimethyloxan-4-yl)methyl]-2-(1-oxoisoquinolin-2-yl)propanamide

C20H26N2O3 — CID 136542842

IUPACN-[(2,6-dimethyloxan-4-yl)methyl]-2-(1-oxoisoquinolin-2-yl)propanamide
SMILESCC1CC(CNC(=O)C(C)n2ccc3ccccc3c2=O)CC(C)O1
InChIInChI=1S/C20H26N2O3/c1-13-10-16(11-14(2)25-13)12-21-19(23)15(3)22-9-8-17-6-4-5-7-18(17)20(22)24/h4-9,13-16H,10-12H2,1-3H3,(H,21,23)
InChIKeyLMMGZFMFCWDVMS-UHFFFAOYSA-N
MW342.44 g/mol
LogP2.88
Rot. Bonds4

About N-[(2,6-dimethyloxan-4-yl)methyl]-2-(1-oxoisoquinolin-2-yl)propanamide

N-[(2,6-dimethyloxan-4-yl)methyl]-2-(1-oxoisoquinolin-2-yl)propanamide (PubChem CID 136542842) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is N-[(2,6-dimethyloxan-4-yl)methyl]-2-(1-oxoisoquinolin-2-yl)propanamide.

Molecular Properties

Compound NameN-[(2,6-dimethyloxan-4-yl)methyl]-2-(1-oxoisoquinolin-2-yl)propanamide
PubChem CID136542842
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC NameN-[(2,6-dimethyloxan-4-yl)methyl]-2-(1-oxoisoquinolin-2-yl)propanamide
SMILESCC1CC(CNC(=O)C(C)n2ccc3ccccc3c2=O)CC(C)O1
InChIInChI=1S/C20H26N2O3/c1-13-10-16(11-14(2)25-13)12-21-19(23)15(3)22-9-8-17-6-4-5-7-18(17)20(22)24/h4-9,13-16H,10-12H2,1-3H3,(H,21,23)
InChIKeyLMMGZFMFCWDVMS-UHFFFAOYSA-N
XLogP2.88
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2,6-dimethyloxan-4-yl)methyl]-2-(1-oxoisoquinolin-2-yl)propanamide?
The IUPAC name of N-[(2,6-dimethyloxan-4-yl)methyl]-2-(1-oxoisoquinolin-2-yl)propanamide (CID 136542842) is N-[(2,6-dimethyloxan-4-yl)methyl]-2-(1-oxoisoquinolin-2-yl)propanamide.
What is the SMILES notation for N-[(2,6-dimethyloxan-4-yl)methyl]-2-(1-oxoisoquinolin-2-yl)propanamide?
The canonical SMILES for N-[(2,6-dimethyloxan-4-yl)methyl]-2-(1-oxoisoquinolin-2-yl)propanamide is CC1CC(CNC(=O)C(C)n2ccc3ccccc3c2=O)CC(C)O1.
What is the InChIKey of N-[(2,6-dimethyloxan-4-yl)methyl]-2-(1-oxoisoquinolin-2-yl)propanamide?
The InChIKey is LMMGZFMFCWDVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-13-10-16(11-14(2)25-13)12-21-19(23)15(3)22-9-8-17-6-4-5-7-18(17)20(22)24/h4-9,13-16H,10-12H2,1-3H3,(H,21,23).
What are the key properties of N-[(2,6-dimethyloxan-4-yl)methyl]-2-(1-oxoisoquinolin-2-yl)propanamide?
N-[(2,6-dimethyloxan-4-yl)methyl]-2-(1-oxoisoquinolin-2-yl)propanamide has a molecular weight of 342.44 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-dimethyloxan-4-yl)methyl]-2-(1-oxoisoquinolin-2-yl)propanamide is sourced from PubChem (CID 136542842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).