(Z)-4-hydroxy-1-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-4-(1,3,5-trimethylpyrazol-4-yl)but-3-en-2-one

C22H28N3O5+ — CID 7068404

IUPAC(Z)-4-hydroxy-1-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-4-(1,3,5-trimethylpyrazol-4-yl)but-3-en-2-one
SMILESCOc1c2c(cc3c1[C@H](CC(=O)/C=C(\O)c1c(C)nn(C)c1C)[NH+](C)CC3)OCO2
InChIInChI=1S/C22H27N3O5/c1-12-19(13(2)25(4)23-12)17(27)10-15(26)9-16-20-14(6-7-24(16)3)8-18-21(22(20)28-5)30-11-29-18/h8,10,16,27H,6-7,9,11H2,1-5H3/p+1/b17-10-/t16-/m0/s1
InChIKeyODDUQCKYVMRHTE-IUPCOXQMSA-O
MW414.48 g/mol
LogP1.44
Rot. Bonds5

About (Z)-4-hydroxy-1-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-4-(1,3,5-trimethylpyrazol-4-yl)but-3-en-2-one

(Z)-4-hydroxy-1-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-4-(1,3,5-trimethylpyrazol-4-yl)but-3-en-2-one (PubChem CID 7068404) has the molecular formula C22H28N3O5+ and a molecular weight of 414.48 g/mol. Its IUPAC name is (Z)-4-hydroxy-1-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-4-(1,3,5-trimethylpyrazol-4-yl)but-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-hydroxy-1-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-4-(1,3,5-trimethylpyrazol-4-yl)but-3-en-2-one
PubChem CID7068404
Molecular FormulaC22H28N3O5+
Molecular Weight414.48 g/mol
Exact Mass414.20
IUPAC Name(Z)-4-hydroxy-1-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-4-(1,3,5-trimethylpyrazol-4-yl)but-3-en-2-one
SMILESCOc1c2c(cc3c1[C@H](CC(=O)/C=C(\O)c1c(C)nn(C)c1C)[NH+](C)CC3)OCO2
InChIInChI=1S/C22H27N3O5/c1-12-19(13(2)25(4)23-12)17(27)10-15(26)9-16-20-14(6-7-24(16)3)8-18-21(22(20)28-5)30-11-29-18/h8,10,16,27H,6-7,9,11H2,1-5H3/p+1/b17-10-/t16-/m0/s1
InChIKeyODDUQCKYVMRHTE-IUPCOXQMSA-O
XLogP1.44
TPSA87.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-4-hydroxy-1-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-4-(1,3,5-trimethylpyrazol-4-yl)but-3-en-2-one with MolForge

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Related Compounds

2-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-1-phenylethanone
CID 6955606
2-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-1-[4-[(E)-2-phenylethenyl]phenyl]ethanone
CID 6569621
(2S)-1,1,1-trifluoro-3-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]propan-2-ol
CID 6953557
[(1S)-2-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-1-phenylethyl] acetate
CID 6567720
N-[(2R)-4-cyclopentyl-1-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-2-methyl-3-oxobutan-2-yl]formamide
CID 6573824
1-[(6S)-3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl]-2-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]ethanone
CID 6572124
(1S)-1-(2,4-dimethoxyphenyl)-2-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]ethanol
CID 7079054
(1S)-1-(2,5-dimethoxyphenyl)-2-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]ethanol
CID 7079003
2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]acetic acid
CID 933623
5-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)-3-methyl-2,6-dioxopyrimidin-4-olate
CID 3808962
4-methoxy-6-methyl-N-(2-methylphenyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-carboximidothioate
CID 3701268
1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-methylbutan-2-one
CID 3288889

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxy-1-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-4-(1,3,5-trimethylpyrazol-4-yl)but-3-en-2-one?
The IUPAC name of (Z)-4-hydroxy-1-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-4-(1,3,5-trimethylpyrazol-4-yl)but-3-en-2-one (CID 7068404) is (Z)-4-hydroxy-1-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-4-(1,3,5-trimethylpyrazol-4-yl)but-3-en-2-one.
What is the SMILES notation for (Z)-4-hydroxy-1-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-4-(1,3,5-trimethylpyrazol-4-yl)but-3-en-2-one?
The canonical SMILES for (Z)-4-hydroxy-1-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-4-(1,3,5-trimethylpyrazol-4-yl)but-3-en-2-one is COc1c2c(cc3c1[C@H](CC(=O)/C=C(\O)c1c(C)nn(C)c1C)[NH+](C)CC3)OCO2.
What is the InChIKey of (Z)-4-hydroxy-1-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-4-(1,3,5-trimethylpyrazol-4-yl)but-3-en-2-one?
The InChIKey is ODDUQCKYVMRHTE-IUPCOXQMSA-O. The full InChI is InChI=1S/C22H27N3O5/c1-12-19(13(2)25(4)23-12)17(27)10-15(26)9-16-20-14(6-7-24(16)3)8-18-21(22(20)28-5)30-11-29-18/h8,10,16,27H,6-7,9,11H2,1-5H3/p+1/b17-10-/t16-/m0/s1.
What are the key properties of (Z)-4-hydroxy-1-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-4-(1,3,5-trimethylpyrazol-4-yl)but-3-en-2-one?
(Z)-4-hydroxy-1-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-4-(1,3,5-trimethylpyrazol-4-yl)but-3-en-2-one has a molecular weight of 414.48 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxy-1-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-4-(1,3,5-trimethylpyrazol-4-yl)but-3-en-2-one is sourced from PubChem (CID 7068404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).