[(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]urea

C14H20N3O4+ — CID 906832

IUPAC[(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]urea
SMILESCOc1c2c(cc3c1[C@@H](NC(N)=O)[N+](C)(C)CC3)OCO2
InChIInChI=1S/C14H19N3O4/c1-17(2)5-4-8-6-9-11(21-7-20-9)12(19-3)10(8)13(17)16-14(15)18/h6,13H,4-5,7H2,1-3H3,(H2-,15,16,18)/p+1/t13-/m0/s1
InChIKeyXFRBCAWYUOHYEP-ZDUSSCGKSA-O
MW294.33 g/mol
LogP0.72
Rot. Bonds2

About [(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]urea

[(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]urea (PubChem CID 906832) has the molecular formula C14H20N3O4+ and a molecular weight of 294.33 g/mol. Its IUPAC name is [(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]urea.

Molecular Properties

Compound Name[(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]urea
PubChem CID906832
Molecular FormulaC14H20N3O4+
Molecular Weight294.33 g/mol
Exact Mass294.14
IUPAC Name[(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]urea
SMILESCOc1c2c(cc3c1[C@@H](NC(N)=O)[N+](C)(C)CC3)OCO2
InChIInChI=1S/C14H19N3O4/c1-17(2)5-4-8-6-9-11(21-7-20-9)12(19-3)10(8)13(17)16-14(15)18/h6,13H,4-5,7H2,1-3H3,(H2-,15,16,18)/p+1/t13-/m0/s1
InChIKeyXFRBCAWYUOHYEP-ZDUSSCGKSA-O
XLogP0.72
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
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-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-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
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-(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
2-[(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-1-(4-methylsulfanylphenyl)ethanone
CID 1403276
5-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
CID 163332549
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
dimethyl (12S,13S)-3,22-dimethoxy-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaene-12,13-dicarboxylate
CID 134831926
1-(2-hydroxy-5-methylphenyl)-2-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethanone iodide
CID 44659806

Frequently Asked Questions

What is the IUPAC name of [(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]urea?
The IUPAC name of [(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]urea (CID 906832) is [(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]urea.
What is the SMILES notation for [(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]urea?
The canonical SMILES for [(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]urea is COc1c2c(cc3c1[C@@H](NC(N)=O)[N+](C)(C)CC3)OCO2.
What is the InChIKey of [(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]urea?
The InChIKey is XFRBCAWYUOHYEP-ZDUSSCGKSA-O. The full InChI is InChI=1S/C14H19N3O4/c1-17(2)5-4-8-6-9-11(21-7-20-9)12(19-3)10(8)13(17)16-14(15)18/h6,13H,4-5,7H2,1-3H3,(H2-,15,16,18)/p+1/t13-/m0/s1.
What are the key properties of [(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]urea?
[(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]urea has a molecular weight of 294.33 g/mol, XLogP of 0.72, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]urea is sourced from PubChem (CID 906832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).