6-hydroxy-5-(9-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1-prop-2-enylpyrimidine-2,4-dione

C19H21N3O6 — CID 3843558

IUPAC6-hydroxy-5-(9-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1-prop-2-enylpyrimidine-2,4-dione
SMILESC=CCn1c(O)c(C2c3cc4c(c(OC)c3CCN2C)OCO4)c(=O)[nH]c1=O
InChIInChI=1S/C19H21N3O6/c1-4-6-22-18(24)13(17(23)20-19(22)25)14-11-8-12-16(28-9-27-12)15(26-3)10(11)5-7-21(14)2/h4,8,14,24H,1,5-7,9H2,2-3H3,(H,20,23,25)
InChIKeyITFPXZKQEFCZRX-UHFFFAOYSA-N
MW387.39 g/mol
LogP0.74
Rot. Bonds4

About 6-hydroxy-5-(9-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1-prop-2-enylpyrimidine-2,4-dione

6-hydroxy-5-(9-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1-prop-2-enylpyrimidine-2,4-dione (PubChem CID 3843558) has the molecular formula C19H21N3O6 and a molecular weight of 387.39 g/mol. Its IUPAC name is 6-hydroxy-5-(9-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1-prop-2-enylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-hydroxy-5-(9-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1-prop-2-enylpyrimidine-2,4-dione
PubChem CID3843558
Molecular FormulaC19H21N3O6
Molecular Weight387.39 g/mol
Exact Mass387.14
IUPAC Name6-hydroxy-5-(9-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1-prop-2-enylpyrimidine-2,4-dione
SMILESC=CCn1c(O)c(C2c3cc4c(c(OC)c3CCN2C)OCO4)c(=O)[nH]c1=O
InChIInChI=1S/C19H21N3O6/c1-4-6-22-18(24)13(17(23)20-19(22)25)14-11-8-12-16(28-9-27-12)15(26-3)10(11)5-7-21(14)2/h4,8,14,24H,1,5-7,9H2,2-3H3,(H,20,23,25)
InChIKeyITFPXZKQEFCZRX-UHFFFAOYSA-N
XLogP0.74
TPSA106.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-hydroxy-5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-[(2R)-4-phenylbutan-2-yl]pyrimidine-2,4-dione
CID 40853374
1-cyclopropyl-6-hydroxy-5-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-sulfanylidenepyrimidin-4-one
CID 3785784
1-[(2S)-butan-2-yl]-6-hydroxy-5-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-sulfanylidenepyrimidin-4-one
CID 27603576
1-(4-fluorophenyl)-6-hydroxy-5-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-sulfanylidenepyrimidin-4-one
CID 3739918
6-hydroxy-5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 1426791
1-(4-fluorophenyl)-6-hydroxy-5-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-sulfanylidenepyrimidin-4-one
CID 1427514
6-hydroxy-5-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 3815738
1-hexyl-6-hydroxy-5-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyliminomethyl]pyrimidine-2,4-dione
CID 3823818
5-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-6-oxo-3-prop-2-enyl-2-sulfanylidenepyrimidin-4-olate
CID 1426579
1-ethyl-6-hydroxy-5-[[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyliminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 135889482
(5S)-5-(1H-indol-3-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 933042
1-ethyl-6-hydroxy-5-[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidine-2,4-dione
CID 7068573

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-(9-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1-prop-2-enylpyrimidine-2,4-dione?
The IUPAC name of 6-hydroxy-5-(9-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1-prop-2-enylpyrimidine-2,4-dione (CID 3843558) is 6-hydroxy-5-(9-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1-prop-2-enylpyrimidine-2,4-dione.
What is the SMILES notation for 6-hydroxy-5-(9-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1-prop-2-enylpyrimidine-2,4-dione?
The canonical SMILES for 6-hydroxy-5-(9-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1-prop-2-enylpyrimidine-2,4-dione is C=CCn1c(O)c(C2c3cc4c(c(OC)c3CCN2C)OCO4)c(=O)[nH]c1=O.
What is the InChIKey of 6-hydroxy-5-(9-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1-prop-2-enylpyrimidine-2,4-dione?
The InChIKey is ITFPXZKQEFCZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6/c1-4-6-22-18(24)13(17(23)20-19(22)25)14-11-8-12-16(28-9-27-12)15(26-3)10(11)5-7-21(14)2/h4,8,14,24H,1,5-7,9H2,2-3H3,(H,20,23,25).
What are the key properties of 6-hydroxy-5-(9-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1-prop-2-enylpyrimidine-2,4-dione?
6-hydroxy-5-(9-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1-prop-2-enylpyrimidine-2,4-dione has a molecular weight of 387.39 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-(9-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1-prop-2-enylpyrimidine-2,4-dione is sourced from PubChem (CID 3843558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).