(2R)-1-[(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-(2-methoxyphenyl)propan-2-ol

C23H30NO5+ — CID 1425098

IUPAC(2R)-1-[(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-(2-methoxyphenyl)propan-2-ol
SMILESCOc1ccccc1C[C@@H](O)C[C@H]1c2c(cc3c(c2OC)OCO3)CC[N+]1(C)C
InChIInChI=1S/C23H30NO5/c1-24(2)10-9-16-12-20-22(29-14-28-20)23(27-4)21(16)18(24)13-17(25)11-15-7-5-6-8-19(15)26-3/h5-8,12,17-18,25H,9-11,13-14H2,1-4H3/q+1/t17-,18+/m1/s1
InChIKeyBZZSAOAUTFSBKG-MSOLQXFVSA-N
MW400.50 g/mol
LogP3.10
Rot. Bonds6

About (2R)-1-[(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-(2-methoxyphenyl)propan-2-ol

(2R)-1-[(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-(2-methoxyphenyl)propan-2-ol (PubChem CID 1425098) has the molecular formula C23H30NO5+ and a molecular weight of 400.50 g/mol. Its IUPAC name is (2R)-1-[(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-(2-methoxyphenyl)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-(2-methoxyphenyl)propan-2-ol
PubChem CID1425098
Molecular FormulaC23H30NO5+
Molecular Weight400.50 g/mol
Exact Mass400.21
IUPAC Name(2R)-1-[(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-(2-methoxyphenyl)propan-2-ol
SMILESCOc1ccccc1C[C@@H](O)C[C@H]1c2c(cc3c(c2OC)OCO3)CC[N+]1(C)C
InChIInChI=1S/C23H30NO5/c1-24(2)10-9-16-12-20-22(29-14-28-20)23(27-4)21(16)18(24)13-17(25)11-15-7-5-6-8-19(15)26-3/h5-8,12,17-18,25H,9-11,13-14H2,1-4H3/q+1/t17-,18+/m1/s1
InChIKeyBZZSAOAUTFSBKG-MSOLQXFVSA-N
XLogP3.10
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-1-[(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-(2-methoxyphenyl)propan-2-ol 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

(2R)-1-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-phenylpropan-2-ol
CID 1426594
1-(2-fluorophenyl)-3-(4-methoxyspiro[7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-6,1'-aziridin-1-ium]-5-yl)propan-2-ol
CID 123743109
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
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
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-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
4-(furan-2-yl)-1-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)but-3-en-2-one iodide
CID 71966068
(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
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
4-(4-fluorophenyl)-1-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)butan-2-one
CID 59565136
2-[4-(hydroxymethyl)-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-1-(2-methoxyphenyl)ethanone iodide
CID 158075429

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-(2-methoxyphenyl)propan-2-ol?
The IUPAC name of (2R)-1-[(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-(2-methoxyphenyl)propan-2-ol (CID 1425098) is (2R)-1-[(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-(2-methoxyphenyl)propan-2-ol.
What is the SMILES notation for (2R)-1-[(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-(2-methoxyphenyl)propan-2-ol?
The canonical SMILES for (2R)-1-[(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-(2-methoxyphenyl)propan-2-ol is COc1ccccc1C[C@@H](O)C[C@H]1c2c(cc3c(c2OC)OCO3)CC[N+]1(C)C.
What is the InChIKey of (2R)-1-[(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-(2-methoxyphenyl)propan-2-ol?
The InChIKey is BZZSAOAUTFSBKG-MSOLQXFVSA-N. The full InChI is InChI=1S/C23H30NO5/c1-24(2)10-9-16-12-20-22(29-14-28-20)23(27-4)21(16)18(24)13-17(25)11-15-7-5-6-8-19(15)26-3/h5-8,12,17-18,25H,9-11,13-14H2,1-4H3/q+1/t17-,18+/m1/s1.
What are the key properties of (2R)-1-[(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-(2-methoxyphenyl)propan-2-ol?
(2R)-1-[(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-(2-methoxyphenyl)propan-2-ol has a molecular weight of 400.50 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-(2-methoxyphenyl)propan-2-ol is sourced from PubChem (CID 1425098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).