N-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)prop-2-enamide

C16H21N2O4+ — CID 3697493

IUPACN-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)prop-2-enamide
SMILESC=CC(=O)NC1c2c(cc3c(c2OC)OCO3)CC[N+]1(C)C
InChIInChI=1S/C16H20N2O4/c1-5-12(19)17-16-13-10(6-7-18(16,2)3)8-11-14(15(13)20-4)22-9-21-11/h5,8,16H,1,6-7,9H2,2-4H3/p+1
InChIKeyINRINYQOYWOUJH-UHFFFAOYSA-O
MW305.35 g/mol
LogP1.36
Rot. Bonds3

About N-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)prop-2-enamide

N-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)prop-2-enamide (PubChem CID 3697493) has the molecular formula C16H21N2O4+ and a molecular weight of 305.35 g/mol. Its IUPAC name is N-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)prop-2-enamide
PubChem CID3697493
Molecular FormulaC16H21N2O4+
Molecular Weight305.35 g/mol
Exact Mass305.15
IUPAC NameN-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)prop-2-enamide
SMILESC=CC(=O)NC1c2c(cc3c(c2OC)OCO3)CC[N+]1(C)C
InChIInChI=1S/C16H20N2O4/c1-5-12(19)17-16-13-10(6-7-18(16,2)3)8-11-14(15(13)20-4)22-9-21-11/h5,8,16H,1,6-7,9H2,2-4H3/p+1
InChIKeyINRINYQOYWOUJH-UHFFFAOYSA-O
XLogP1.36
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze N-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)prop-2-enamide with MolForge

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Related Compounds

[(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]urea
CID 906832
N-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]prop-2-enamide
CID 6953663
4-methoxy-6,6-dimethyl-N-(2-methylphenyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-carboxamide iodide
CID 44659220
1-[(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-phenylpropan-2-one
CID 1427581
1-(4-bromophenyl)-2-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethanol
CID 3797944
(2R)-1-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-phenylpropan-2-ol
CID 1426594
1-(4-fluorophenyl)-2-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]ethanone
CID 1403459
1-(4-bromophenyl)-3-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)propan-2-one iodide
CID 158217529
1-(4-fluorophenyl)-2-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethanone iodide
CID 44659572
4-(furan-2-yl)-1-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)but-3-en-2-one iodide
CID 71966068
1-(2,5-dichlorophenyl)-2-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]ethanone
CID 1427575
(2R)-1-[(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-(2-methoxyphenyl)propan-2-ol
CID 1425098

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)prop-2-enamide?
The IUPAC name of N-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)prop-2-enamide (CID 3697493) is N-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)prop-2-enamide.
What is the SMILES notation for N-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)prop-2-enamide?
The canonical SMILES for N-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)prop-2-enamide is C=CC(=O)NC1c2c(cc3c(c2OC)OCO3)CC[N+]1(C)C.
What is the InChIKey of N-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)prop-2-enamide?
The InChIKey is INRINYQOYWOUJH-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H20N2O4/c1-5-12(19)17-16-13-10(6-7-18(16,2)3)8-11-14(15(13)20-4)22-9-21-11/h5,8,16H,1,6-7,9H2,2-4H3/p+1.
What are the key properties of N-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)prop-2-enamide?
N-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)prop-2-enamide has a molecular weight of 305.35 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)prop-2-enamide is sourced from PubChem (CID 3697493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).