3-methoxy-4-[3-[(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]prop-2-ynoxy]benzaldehyde

C24H26NO6+ — CID 40854920

IUPAC3-methoxy-4-[3-[(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]prop-2-ynoxy]benzaldehyde
SMILESCOc1cc(C=O)ccc1OCC#C[C@H]1c2c(cc3c(c2OC)OCO3)CC[N+]1(C)C
InChIInChI=1S/C24H26NO6/c1-25(2)10-9-17-13-21-23(31-15-30-21)24(28-4)22(17)18(25)6-5-11-29-19-8-7-16(14-26)12-20(19)27-3/h7-8,12-14,18H,9-11,15H2,1-4H3/q+1/t18-/m0/s1
InChIKeyHLGGRVCZOPVRNO-SFHVURJKSA-N
MW424.47 g/mol
LogP3.00
Rot. Bonds5

About 3-methoxy-4-[3-[(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]prop-2-ynoxy]benzaldehyde

3-methoxy-4-[3-[(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]prop-2-ynoxy]benzaldehyde (PubChem CID 40854920) has the molecular formula C24H26NO6+ and a molecular weight of 424.47 g/mol. Its IUPAC name is 3-methoxy-4-[3-[(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]prop-2-ynoxy]benzaldehyde.

Molecular Properties

Compound Name3-methoxy-4-[3-[(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]prop-2-ynoxy]benzaldehyde
PubChem CID40854920
Molecular FormulaC24H26NO6+
Molecular Weight424.47 g/mol
Exact Mass424.18
IUPAC Name3-methoxy-4-[3-[(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]prop-2-ynoxy]benzaldehyde
SMILESCOc1cc(C=O)ccc1OCC#C[C@H]1c2c(cc3c(c2OC)OCO3)CC[N+]1(C)C
InChIInChI=1S/C24H26NO6/c1-25(2)10-9-17-13-21-23(31-15-30-21)24(28-4)22(17)18(25)6-5-11-29-19-8-7-16(14-26)12-20(19)27-3/h7-8,12-14,18H,9-11,15H2,1-4H3/q+1/t18-/m0/s1
InChIKeyHLGGRVCZOPVRNO-SFHVURJKSA-N
XLogP3.00
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-[3-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]prop-2-ynoxy]benzaldehyde
CID 7079206
(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3H-2-benzofuran-1-one iodide
CID 11364936
(E)-4-(4-ethoxyphenyl)-1-[(5R)-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
CID 1403545
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
N-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)prop-2-enamide
CID 3697493
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
(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
(13S)-3-methoxy-13-methyl-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaen-24-one
CID 101036654
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
5-indol-1-yl-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
CID 15549569
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
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

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[3-[(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]prop-2-ynoxy]benzaldehyde?
The IUPAC name of 3-methoxy-4-[3-[(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]prop-2-ynoxy]benzaldehyde (CID 40854920) is 3-methoxy-4-[3-[(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]prop-2-ynoxy]benzaldehyde.
What is the SMILES notation for 3-methoxy-4-[3-[(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]prop-2-ynoxy]benzaldehyde?
The canonical SMILES for 3-methoxy-4-[3-[(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]prop-2-ynoxy]benzaldehyde is COc1cc(C=O)ccc1OCC#C[C@H]1c2c(cc3c(c2OC)OCO3)CC[N+]1(C)C.
What is the InChIKey of 3-methoxy-4-[3-[(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]prop-2-ynoxy]benzaldehyde?
The InChIKey is HLGGRVCZOPVRNO-SFHVURJKSA-N. The full InChI is InChI=1S/C24H26NO6/c1-25(2)10-9-17-13-21-23(31-15-30-21)24(28-4)22(17)18(25)6-5-11-29-19-8-7-16(14-26)12-20(19)27-3/h7-8,12-14,18H,9-11,15H2,1-4H3/q+1/t18-/m0/s1.
What are the key properties of 3-methoxy-4-[3-[(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]prop-2-ynoxy]benzaldehyde?
3-methoxy-4-[3-[(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]prop-2-ynoxy]benzaldehyde has a molecular weight of 424.47 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[3-[(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]prop-2-ynoxy]benzaldehyde is sourced from PubChem (CID 40854920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).