methyl 5-(7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-oxocyclohexane-1-carboxylate

C18H19NO5 — CID 10404296

IUPACmethyl 5-(7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1CC(C2=NCCc3cc4c(cc32)OCO4)CCC1=O
InChIInChI=1S/C18H19NO5/c1-22-18(21)13-6-11(2-3-14(13)20)17-12-8-16-15(23-9-24-16)7-10(12)4-5-19-17/h7-8,11,13H,2-6,9H2,1H3
InChIKeyHQDSJAAVRZYROM-UHFFFAOYSA-N
MW329.35 g/mol
LogP1.92
Rot. Bonds2

About methyl 5-(7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-oxocyclohexane-1-carboxylate

methyl 5-(7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-oxocyclohexane-1-carboxylate (PubChem CID 10404296) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is methyl 5-(7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-(7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-oxocyclohexane-1-carboxylate
PubChem CID10404296
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Namemethyl 5-(7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1CC(C2=NCCc3cc4c(cc32)OCO4)CCC1=O
InChIInChI=1S/C18H19NO5/c1-22-18(21)13-6-11(2-3-14(13)20)17-12-8-16-15(23-9-24-16)7-10(12)4-5-19-17/h7-8,11,13H,2-6,9H2,1H3
InChIKeyHQDSJAAVRZYROM-UHFFFAOYSA-N
XLogP1.92
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 5-(7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-oxocyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-(7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-oxocyclohexane-1-carboxylate?
The IUPAC name of methyl 5-(7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-oxocyclohexane-1-carboxylate (CID 10404296) is methyl 5-(7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for methyl 5-(7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for methyl 5-(7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-oxocyclohexane-1-carboxylate is COC(=O)C1CC(C2=NCCc3cc4c(cc32)OCO4)CCC1=O.
What is the InChIKey of methyl 5-(7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-oxocyclohexane-1-carboxylate?
The InChIKey is HQDSJAAVRZYROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5/c1-22-18(21)13-6-11(2-3-14(13)20)17-12-8-16-15(23-9-24-16)7-10(12)4-5-19-17/h7-8,11,13H,2-6,9H2,1H3.
What are the key properties of methyl 5-(7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-oxocyclohexane-1-carboxylate?
methyl 5-(7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-oxocyclohexane-1-carboxylate has a molecular weight of 329.35 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 10404296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).