5-[3-(1-hydroxycycloheptyl)propanoyl]-2-(1-hydroxy-3-methylbutan-2-yl)isoquinolin-1-one

C24H33NO4 — CID 58270424

IUPAC5-[3-(1-hydroxycycloheptyl)propanoyl]-2-(1-hydroxy-3-methylbutan-2-yl)isoquinolin-1-one
SMILESCC(C)C(CO)n1ccc2c(C(=O)CCC3(O)CCCCCC3)cccc2c1=O
InChIInChI=1S/C24H33NO4/c1-17(2)21(16-26)25-15-11-18-19(8-7-9-20(18)23(25)28)22(27)10-14-24(29)12-5-3-4-6-13-24/h7-9,11,15,17,21,26,29H,3-6,10,12-14,16H2,1-2H3
InChIKeyVUVBBIJGDJKHEF-UHFFFAOYSA-N
MW399.53 g/mol
LogP4.24
Rot. Bonds7

About 5-[3-(1-hydroxycycloheptyl)propanoyl]-2-(1-hydroxy-3-methylbutan-2-yl)isoquinolin-1-one

5-[3-(1-hydroxycycloheptyl)propanoyl]-2-(1-hydroxy-3-methylbutan-2-yl)isoquinolin-1-one (PubChem CID 58270424) has the molecular formula C24H33NO4 and a molecular weight of 399.53 g/mol. Its IUPAC name is 5-[3-(1-hydroxycycloheptyl)propanoyl]-2-(1-hydroxy-3-methylbutan-2-yl)isoquinolin-1-one.

Molecular Properties

Compound Name5-[3-(1-hydroxycycloheptyl)propanoyl]-2-(1-hydroxy-3-methylbutan-2-yl)isoquinolin-1-one
PubChem CID58270424
Molecular FormulaC24H33NO4
Molecular Weight399.53 g/mol
Exact Mass399.24
IUPAC Name5-[3-(1-hydroxycycloheptyl)propanoyl]-2-(1-hydroxy-3-methylbutan-2-yl)isoquinolin-1-one
SMILESCC(C)C(CO)n1ccc2c(C(=O)CCC3(O)CCCCCC3)cccc2c1=O
InChIInChI=1S/C24H33NO4/c1-17(2)21(16-26)25-15-11-18-19(8-7-9-20(18)23(25)28)22(27)10-14-24(29)12-5-3-4-6-13-24/h7-9,11,15,17,21,26,29H,3-6,10,12-14,16H2,1-2H3
InChIKeyVUVBBIJGDJKHEF-UHFFFAOYSA-N
XLogP4.24
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(1-hydroxycycloheptyl)propanoyl]-2-(1-hydroxy-3-methylbutan-2-yl)isoquinolin-1-one?
The IUPAC name of 5-[3-(1-hydroxycycloheptyl)propanoyl]-2-(1-hydroxy-3-methylbutan-2-yl)isoquinolin-1-one (CID 58270424) is 5-[3-(1-hydroxycycloheptyl)propanoyl]-2-(1-hydroxy-3-methylbutan-2-yl)isoquinolin-1-one.
What is the SMILES notation for 5-[3-(1-hydroxycycloheptyl)propanoyl]-2-(1-hydroxy-3-methylbutan-2-yl)isoquinolin-1-one?
The canonical SMILES for 5-[3-(1-hydroxycycloheptyl)propanoyl]-2-(1-hydroxy-3-methylbutan-2-yl)isoquinolin-1-one is CC(C)C(CO)n1ccc2c(C(=O)CCC3(O)CCCCCC3)cccc2c1=O.
What is the InChIKey of 5-[3-(1-hydroxycycloheptyl)propanoyl]-2-(1-hydroxy-3-methylbutan-2-yl)isoquinolin-1-one?
The InChIKey is VUVBBIJGDJKHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO4/c1-17(2)21(16-26)25-15-11-18-19(8-7-9-20(18)23(25)28)22(27)10-14-24(29)12-5-3-4-6-13-24/h7-9,11,15,17,21,26,29H,3-6,10,12-14,16H2,1-2H3.
What are the key properties of 5-[3-(1-hydroxycycloheptyl)propanoyl]-2-(1-hydroxy-3-methylbutan-2-yl)isoquinolin-1-one?
5-[3-(1-hydroxycycloheptyl)propanoyl]-2-(1-hydroxy-3-methylbutan-2-yl)isoquinolin-1-one has a molecular weight of 399.53 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1-hydroxycycloheptyl)propanoyl]-2-(1-hydroxy-3-methylbutan-2-yl)isoquinolin-1-one is sourced from PubChem (CID 58270424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).