cyclopentyl-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone

C17H21NO3 — CID 110727575

IUPACcyclopentyl-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone
SMILESCC1Cc2cc3c(cc2CN1C(=O)C1CCCC1)OCO3
InChIInChI=1S/C17H21NO3/c1-11-6-13-7-15-16(21-10-20-15)8-14(13)9-18(11)17(19)12-4-2-3-5-12/h7-8,11-12H,2-6,9-10H2,1H3
InChIKeyCYYFQYGXGINCJD-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.88
Rot. Bonds1

About cyclopentyl-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone

cyclopentyl-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone (PubChem CID 110727575) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is cyclopentyl-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone.

Molecular Properties

Compound Namecyclopentyl-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone
PubChem CID110727575
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Namecyclopentyl-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone
SMILESCC1Cc2cc3c(cc2CN1C(=O)C1CCCC1)OCO3
InChIInChI=1S/C17H21NO3/c1-11-6-13-7-15-16(21-10-20-15)8-14(13)9-18(11)17(19)12-4-2-3-5-12/h7-8,11-12H,2-6,9-10H2,1H3
InChIKeyCYYFQYGXGINCJD-UHFFFAOYSA-N
XLogP2.88
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone?
The IUPAC name of cyclopentyl-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone (CID 110727575) is cyclopentyl-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone.
What is the SMILES notation for cyclopentyl-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone?
The canonical SMILES for cyclopentyl-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone is CC1Cc2cc3c(cc2CN1C(=O)C1CCCC1)OCO3.
What is the InChIKey of cyclopentyl-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone?
The InChIKey is CYYFQYGXGINCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-11-6-13-7-15-16(21-10-20-15)8-14(13)9-18(11)17(19)12-4-2-3-5-12/h7-8,11-12H,2-6,9-10H2,1H3.
What are the key properties of cyclopentyl-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone?
cyclopentyl-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone has a molecular weight of 287.36 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone is sourced from PubChem (CID 110727575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).