5-[3,5-dimethoxy-4-(3-methylbut-1-enoxy)phenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline

C23H25NO5 — CID 141117695

IUPAC5-[3,5-dimethoxy-4-(3-methylbut-1-enoxy)phenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline
SMILESCOc1cc(C2=NCCc3cc4c(cc32)OCO4)cc(OC)c1OC=CC(C)C
InChIInChI=1S/C23H25NO5/c1-14(2)6-8-27-23-20(25-3)10-16(11-21(23)26-4)22-17-12-19-18(28-13-29-19)9-15(17)5-7-24-22/h6,8-12,14H,5,7,13H2,1-4H3
InChIKeyNECVXTTYPLFPSE-UHFFFAOYSA-N
MW395.46 g/mol
LogP4.37
Rot. Bonds6

About 5-[3,5-dimethoxy-4-(3-methylbut-1-enoxy)phenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline

5-[3,5-dimethoxy-4-(3-methylbut-1-enoxy)phenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline (PubChem CID 141117695) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is 5-[3,5-dimethoxy-4-(3-methylbut-1-enoxy)phenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline.

Molecular Properties

Compound Name5-[3,5-dimethoxy-4-(3-methylbut-1-enoxy)phenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline
PubChem CID141117695
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name5-[3,5-dimethoxy-4-(3-methylbut-1-enoxy)phenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline
SMILESCOc1cc(C2=NCCc3cc4c(cc32)OCO4)cc(OC)c1OC=CC(C)C
InChIInChI=1S/C23H25NO5/c1-14(2)6-8-27-23-20(25-3)10-16(11-21(23)26-4)22-17-12-19-18(28-13-29-19)9-15(17)5-7-24-22/h6,8-12,14H,5,7,13H2,1-4H3
InChIKeyNECVXTTYPLFPSE-UHFFFAOYSA-N
XLogP4.37
TPSA58.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-ethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline
CID 10954648
(2-bromo-3,4-dimethoxyphenyl)-(7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methanone
CID 10740711
5-(2,4-difluorophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline
CID 73212263
7-methoxy-1-phenyl-3,4-dihydroisoquinolin-6-ol
CID 135507780
6,7-dimethoxy-1-(3-methoxyphenyl)-3,4-dihydroisoquinoline
CID 626628
1-(3-bromophenyl)-6,7-dimethoxy-3,4-dihydroisoquinoline
CID 13419015
16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene
CID 90118391
16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;hydrobromide
CID 146171767
1-(3,4-dimethoxyphenyl)-6,7,8-trimethoxy-3,4-dihydroisoquinoline
CID 44625349
1-(2-ethoxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydroisoquinoline
CID 139635568
ethyl 7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-5-carboxylate
CID 46197385
(NZ)-N-[6-(3,4-dimethoxyphenyl)-7,8-dihydro-6H-benzo[f][1,3]benzodioxol-5-ylidene]hydroxylamine
CID 5383421

Frequently Asked Questions

What is the IUPAC name of 5-[3,5-dimethoxy-4-(3-methylbut-1-enoxy)phenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline?
The IUPAC name of 5-[3,5-dimethoxy-4-(3-methylbut-1-enoxy)phenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline (CID 141117695) is 5-[3,5-dimethoxy-4-(3-methylbut-1-enoxy)phenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline.
What is the SMILES notation for 5-[3,5-dimethoxy-4-(3-methylbut-1-enoxy)phenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline?
The canonical SMILES for 5-[3,5-dimethoxy-4-(3-methylbut-1-enoxy)phenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline is COc1cc(C2=NCCc3cc4c(cc32)OCO4)cc(OC)c1OC=CC(C)C.
What is the InChIKey of 5-[3,5-dimethoxy-4-(3-methylbut-1-enoxy)phenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline?
The InChIKey is NECVXTTYPLFPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5/c1-14(2)6-8-27-23-20(25-3)10-16(11-21(23)26-4)22-17-12-19-18(28-13-29-19)9-15(17)5-7-24-22/h6,8-12,14H,5,7,13H2,1-4H3.
What are the key properties of 5-[3,5-dimethoxy-4-(3-methylbut-1-enoxy)phenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline?
5-[3,5-dimethoxy-4-(3-methylbut-1-enoxy)phenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline has a molecular weight of 395.46 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-dimethoxy-4-(3-methylbut-1-enoxy)phenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline is sourced from PubChem (CID 141117695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).