2-cyclopentyl-N-[2,4-dichloro-3-(isoquinolin-5-yloxymethyl)phenyl]propanamide

C24H24Cl2N2O2 — CID 91494143

IUPAC2-cyclopentyl-N-[2,4-dichloro-3-(isoquinolin-5-yloxymethyl)phenyl]propanamide
SMILESCC(C(=O)Nc1ccc(Cl)c(COc2cccc3cnccc23)c1Cl)C1CCCC1
InChIInChI=1S/C24H24Cl2N2O2/c1-15(16-5-2-3-6-16)24(29)28-21-10-9-20(25)19(23(21)26)14-30-22-8-4-7-17-13-27-12-11-18(17)22/h4,7-13,15-16H,2-3,5-6,14H2,1H3,(H,28,29)
InChIKeyJUODMEAQIFKCSJ-UHFFFAOYSA-N
MW443.37 g/mol
LogP6.89
Rot. Bonds6

About 2-cyclopentyl-N-[2,4-dichloro-3-(isoquinolin-5-yloxymethyl)phenyl]propanamide

2-cyclopentyl-N-[2,4-dichloro-3-(isoquinolin-5-yloxymethyl)phenyl]propanamide (PubChem CID 91494143) has the molecular formula C24H24Cl2N2O2 and a molecular weight of 443.37 g/mol. Its IUPAC name is 2-cyclopentyl-N-[2,4-dichloro-3-(isoquinolin-5-yloxymethyl)phenyl]propanamide.

Molecular Properties

Compound Name2-cyclopentyl-N-[2,4-dichloro-3-(isoquinolin-5-yloxymethyl)phenyl]propanamide
PubChem CID91494143
Molecular FormulaC24H24Cl2N2O2
Molecular Weight443.37 g/mol
Exact Mass442.12
IUPAC Name2-cyclopentyl-N-[2,4-dichloro-3-(isoquinolin-5-yloxymethyl)phenyl]propanamide
SMILESCC(C(=O)Nc1ccc(Cl)c(COc2cccc3cnccc23)c1Cl)C1CCCC1
InChIInChI=1S/C24H24Cl2N2O2/c1-15(16-5-2-3-6-16)24(29)28-21-10-9-20(25)19(23(21)26)14-30-22-8-4-7-17-13-27-12-11-18(17)22/h4,7-13,15-16H,2-3,5-6,14H2,1H3,(H,28,29)
InChIKeyJUODMEAQIFKCSJ-UHFFFAOYSA-N
XLogP6.89
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.37
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-N-[2,4-dichloro-3-(isoquinolin-5-yloxymethyl)phenyl]propanamide?
The IUPAC name of 2-cyclopentyl-N-[2,4-dichloro-3-(isoquinolin-5-yloxymethyl)phenyl]propanamide (CID 91494143) is 2-cyclopentyl-N-[2,4-dichloro-3-(isoquinolin-5-yloxymethyl)phenyl]propanamide.
What is the SMILES notation for 2-cyclopentyl-N-[2,4-dichloro-3-(isoquinolin-5-yloxymethyl)phenyl]propanamide?
The canonical SMILES for 2-cyclopentyl-N-[2,4-dichloro-3-(isoquinolin-5-yloxymethyl)phenyl]propanamide is CC(C(=O)Nc1ccc(Cl)c(COc2cccc3cnccc23)c1Cl)C1CCCC1.
What is the InChIKey of 2-cyclopentyl-N-[2,4-dichloro-3-(isoquinolin-5-yloxymethyl)phenyl]propanamide?
The InChIKey is JUODMEAQIFKCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N2O2/c1-15(16-5-2-3-6-16)24(29)28-21-10-9-20(25)19(23(21)26)14-30-22-8-4-7-17-13-27-12-11-18(17)22/h4,7-13,15-16H,2-3,5-6,14H2,1H3,(H,28,29).
What are the key properties of 2-cyclopentyl-N-[2,4-dichloro-3-(isoquinolin-5-yloxymethyl)phenyl]propanamide?
2-cyclopentyl-N-[2,4-dichloro-3-(isoquinolin-5-yloxymethyl)phenyl]propanamide has a molecular weight of 443.37 g/mol, XLogP of 6.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-N-[2,4-dichloro-3-(isoquinolin-5-yloxymethyl)phenyl]propanamide is sourced from PubChem (CID 91494143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).