5-[3-(1-hydroxycycloheptyl)propanoyl]-2-methylisoquinolin-1-one

C20H25NO3 — CID 58270387

IUPAC5-[3-(1-hydroxycycloheptyl)propanoyl]-2-methylisoquinolin-1-one
SMILESCn1ccc2c(C(=O)CCC3(O)CCCCCC3)cccc2c1=O
InChIInChI=1S/C20H25NO3/c1-21-14-10-15-16(7-6-8-17(15)19(21)23)18(22)9-13-20(24)11-4-2-3-5-12-20/h6-8,10,14,24H,2-5,9,11-13H2,1H3
InChIKeyTYRXAPGYCWSUEF-UHFFFAOYSA-N
MW327.42 g/mol
LogP3.59
Rot. Bonds4

About 5-[3-(1-hydroxycycloheptyl)propanoyl]-2-methylisoquinolin-1-one

5-[3-(1-hydroxycycloheptyl)propanoyl]-2-methylisoquinolin-1-one (PubChem CID 58270387) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is 5-[3-(1-hydroxycycloheptyl)propanoyl]-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name5-[3-(1-hydroxycycloheptyl)propanoyl]-2-methylisoquinolin-1-one
PubChem CID58270387
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name5-[3-(1-hydroxycycloheptyl)propanoyl]-2-methylisoquinolin-1-one
SMILESCn1ccc2c(C(=O)CCC3(O)CCCCCC3)cccc2c1=O
InChIInChI=1S/C20H25NO3/c1-21-14-10-15-16(7-6-8-17(15)19(21)23)18(22)9-13-20(24)11-4-2-3-5-12-20/h6-8,10,14,24H,2-5,9,11-13H2,1H3
InChIKeyTYRXAPGYCWSUEF-UHFFFAOYSA-N
XLogP3.59
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(1-hydroxycycloheptyl)propanoyl]-2-methylisoquinolin-1-one?
The IUPAC name of 5-[3-(1-hydroxycycloheptyl)propanoyl]-2-methylisoquinolin-1-one (CID 58270387) is 5-[3-(1-hydroxycycloheptyl)propanoyl]-2-methylisoquinolin-1-one.
What is the SMILES notation for 5-[3-(1-hydroxycycloheptyl)propanoyl]-2-methylisoquinolin-1-one?
The canonical SMILES for 5-[3-(1-hydroxycycloheptyl)propanoyl]-2-methylisoquinolin-1-one is Cn1ccc2c(C(=O)CCC3(O)CCCCCC3)cccc2c1=O.
What is the InChIKey of 5-[3-(1-hydroxycycloheptyl)propanoyl]-2-methylisoquinolin-1-one?
The InChIKey is TYRXAPGYCWSUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3/c1-21-14-10-15-16(7-6-8-17(15)19(21)23)18(22)9-13-20(24)11-4-2-3-5-12-20/h6-8,10,14,24H,2-5,9,11-13H2,1H3.
What are the key properties of 5-[3-(1-hydroxycycloheptyl)propanoyl]-2-methylisoquinolin-1-one?
5-[3-(1-hydroxycycloheptyl)propanoyl]-2-methylisoquinolin-1-one has a molecular weight of 327.42 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1-hydroxycycloheptyl)propanoyl]-2-methylisoquinolin-1-one is sourced from PubChem (CID 58270387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).