(5S)-4-methoxy-6-methyl-5-(5-methyl-1H-indol-3-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium

C21H23N2O3+ — CID 8016709

IUPAC(5S)-4-methoxy-6-methyl-5-(5-methyl-1H-indol-3-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
SMILESCOc1c2c(cc3c1[C@H](c1c[nH]c4ccc(C)cc14)[NH+](C)CC3)OCO2
InChIInChI=1S/C21H22N2O3/c1-12-4-5-16-14(8-12)15(10-22-16)19-18-13(6-7-23(19)2)9-17-20(21(18)24-3)26-11-25-17/h4-5,8-10,19,22H,6-7,11H2,1-3H3/p+1/t19-/m0/s1
InChIKeyCQYGCOBNUPWBOY-IBGZPJMESA-O
MW351.43 g/mol
LogP2.37
Rot. Bonds2

About (5S)-4-methoxy-6-methyl-5-(5-methyl-1H-indol-3-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium

(5S)-4-methoxy-6-methyl-5-(5-methyl-1H-indol-3-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium (PubChem CID 8016709) has the molecular formula C21H23N2O3+ and a molecular weight of 351.43 g/mol. Its IUPAC name is (5S)-4-methoxy-6-methyl-5-(5-methyl-1H-indol-3-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium.

Molecular Properties

Compound Name(5S)-4-methoxy-6-methyl-5-(5-methyl-1H-indol-3-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
PubChem CID8016709
Molecular FormulaC21H23N2O3+
Molecular Weight351.43 g/mol
Exact Mass351.17
IUPAC Name(5S)-4-methoxy-6-methyl-5-(5-methyl-1H-indol-3-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
SMILESCOc1c2c(cc3c1[C@H](c1c[nH]c4ccc(C)cc14)[NH+](C)CC3)OCO2
InChIInChI=1S/C21H22N2O3/c1-12-4-5-16-14(8-12)15(10-22-16)19-18-13(6-7-23(19)2)9-17-20(21(18)24-3)26-11-25-17/h4-5,8-10,19,22H,6-7,11H2,1-3H3/p+1/t19-/m0/s1
InChIKeyCQYGCOBNUPWBOY-IBGZPJMESA-O
XLogP2.37
TPSA47.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (5S)-4-methoxy-6-methyl-5-(5-methyl-1H-indol-3-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5S)-5-(5-bromo-1H-indol-3-yl)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
CID 1403369
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
(5S)-5-(1H-indol-3-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 933042
5-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)-2,6-dioxo-3-phenylpyrimidin-4-olate
CID 3734154
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
(5R)-4-methoxy-5-(6-methoxy-1H-indol-3-yl)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 26434574
(5S)-4-methoxy-5-(6-methoxy-1H-indol-3-yl)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 26434572
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
5-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)-2,6-dioxo-3-(4-propan-2-ylphenyl)pyrimidin-4-olate
CID 3713873
3-(2-chlorophenyl)-5-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-6-oxo-2-sulfanylidenepyrimidin-4-olate
CID 1426257
(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

Frequently Asked Questions

What is the IUPAC name of (5S)-4-methoxy-6-methyl-5-(5-methyl-1H-indol-3-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?
The IUPAC name of (5S)-4-methoxy-6-methyl-5-(5-methyl-1H-indol-3-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium (CID 8016709) is (5S)-4-methoxy-6-methyl-5-(5-methyl-1H-indol-3-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium.
What is the SMILES notation for (5S)-4-methoxy-6-methyl-5-(5-methyl-1H-indol-3-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?
The canonical SMILES for (5S)-4-methoxy-6-methyl-5-(5-methyl-1H-indol-3-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium is COc1c2c(cc3c1[C@H](c1c[nH]c4ccc(C)cc14)[NH+](C)CC3)OCO2.
What is the InChIKey of (5S)-4-methoxy-6-methyl-5-(5-methyl-1H-indol-3-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?
The InChIKey is CQYGCOBNUPWBOY-IBGZPJMESA-O. The full InChI is InChI=1S/C21H22N2O3/c1-12-4-5-16-14(8-12)15(10-22-16)19-18-13(6-7-23(19)2)9-17-20(21(18)24-3)26-11-25-17/h4-5,8-10,19,22H,6-7,11H2,1-3H3/p+1/t19-/m0/s1.
What are the key properties of (5S)-4-methoxy-6-methyl-5-(5-methyl-1H-indol-3-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?
(5S)-4-methoxy-6-methyl-5-(5-methyl-1H-indol-3-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium has a molecular weight of 351.43 g/mol, XLogP of 2.37, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-methoxy-6-methyl-5-(5-methyl-1H-indol-3-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium is sourced from PubChem (CID 8016709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).