[(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

C22H26NO5+ — CID 6567720

IUPAC[(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
SMILESCOc1c2c(cc3c1[C@H](C[C@H](OC(C)=O)c1ccccc1)[NH+](C)CC3)OCO2
InChIInChI=1S/C22H25NO5/c1-14(24)28-18(15-7-5-4-6-8-15)12-17-20-16(9-10-23(17)2)11-19-21(22(20)25-3)27-13-26-19/h4-8,11,17-18H,9-10,12-13H2,1-3H3/p+1/t17-,18-/m0/s1
InChIKeyHOJWQTIDNXZUOL-ROUUACIJSA-O
MW384.45 g/mol
LogP2.23
Rot. Bonds5

About [(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

[(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 (PubChem CID 6567720) has the molecular formula C22H26NO5+ and a molecular weight of 384.45 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID6567720
Molecular FormulaC22H26NO5+
Molecular Weight384.45 g/mol
Exact Mass384.18
IUPAC Name[(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
SMILESCOc1c2c(cc3c1[C@H](C[C@H](OC(C)=O)c1ccccc1)[NH+](C)CC3)OCO2
InChIInChI=1S/C22H25NO5/c1-14(24)28-18(15-7-5-4-6-8-15)12-17-20-16(9-10-23(17)2)11-19-21(22(20)25-3)27-13-26-19/h4-8,11,17-18H,9-10,12-13H2,1-3H3/p+1/t17-,18-/m0/s1
InChIKeyHOJWQTIDNXZUOL-ROUUACIJSA-O
XLogP2.23
TPSA58.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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Related Compounds

(2R)-1-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-phenylpropan-2-ol
CID 7003642
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)-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
(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
(3R)-3-[2-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]acetyl]-3-methyloxolan-2-one
CID 7078015
(NZ)-N-[1-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-(3-methoxyphenyl)propan-2-ylidene]hydroxylamine
CID 7078036
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-methyl-N-(2-methylphenyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-carboximidothioate
CID 3701268
(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
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1c2c(cc3c1[C@H](C[C@H](OC(C)=O)c1ccccc1)[NH+](C)CC3)OCO2.
What is the InChIKey of [(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?
The InChIKey is HOJWQTIDNXZUOL-ROUUACIJSA-O. The full InChI is InChI=1S/C22H25NO5/c1-14(24)28-18(15-7-5-4-6-8-15)12-17-20-16(9-10-23(17)2)11-19-21(22(20)25-3)27-13-26-19/h4-8,11,17-18H,9-10,12-13H2,1-3H3/p+1/t17-,18-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 384.45 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 6567720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).