5-(4-methoxy-3,5-dimethylphenyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline

C19H21NO3 — CID 4316139

IUPAC5-(4-methoxy-3,5-dimethylphenyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline
SMILESCOc1c(C)cc(C2NCCc3cc4c(cc32)OCO4)cc1C
InChIInChI=1S/C19H21NO3/c1-11-6-14(7-12(2)19(11)21-3)18-15-9-17-16(22-10-23-17)8-13(15)4-5-20-18/h6-9,18,20H,4-5,10H2,1-3H3
InChIKeyMZXDVTRAEDNVDT-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.28
Rot. Bonds2

About 5-(4-methoxy-3,5-dimethylphenyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline

5-(4-methoxy-3,5-dimethylphenyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline (PubChem CID 4316139) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 5-(4-methoxy-3,5-dimethylphenyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline.

Molecular Properties

Compound Name5-(4-methoxy-3,5-dimethylphenyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline
PubChem CID4316139
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name5-(4-methoxy-3,5-dimethylphenyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline
SMILESCOc1c(C)cc(C2NCCc3cc4c(cc32)OCO4)cc1C
InChIInChI=1S/C19H21NO3/c1-11-6-14(7-12(2)19(11)21-3)18-15-9-17-16(22-10-23-17)8-13(15)4-5-20-18/h6-9,18,20H,4-5,10H2,1-3H3
InChIKeyMZXDVTRAEDNVDT-UHFFFAOYSA-N
XLogP3.28
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-(4-methoxy-3,5-dimethylphenyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline with MolForge

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Related Compounds

5-(1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline
CID 4643659
5-[3-methoxy-4-(2-methylpropoxy)phenyl]-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline
CID 3540537
6-(2,5-dimethoxy-4-methylphenyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline
CID 3382144
6-(3-chloro-2-methoxy-5-methylphenyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline
CID 4014042
(5R)-5-(3-methyl-1,2-oxazol-5-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline
CID 95857718
4-(2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)-2-methoxyphenol
CID 5028165
1-(4-methoxy-3,5-dimethylphenyl)-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3931164
6-(3-methylphenyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline
CID 3615121
(6S)-6-phenyl-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline
CID 42056106
(5R)-5-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline
CID 92567264
(5S)-5-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline
CID 92567265
1-(1,3-benzodioxol-5-yl)-5,6-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3961457

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxy-3,5-dimethylphenyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline?
The IUPAC name of 5-(4-methoxy-3,5-dimethylphenyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline (CID 4316139) is 5-(4-methoxy-3,5-dimethylphenyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline.
What is the SMILES notation for 5-(4-methoxy-3,5-dimethylphenyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline?
The canonical SMILES for 5-(4-methoxy-3,5-dimethylphenyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline is COc1c(C)cc(C2NCCc3cc4c(cc32)OCO4)cc1C.
What is the InChIKey of 5-(4-methoxy-3,5-dimethylphenyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline?
The InChIKey is MZXDVTRAEDNVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-11-6-14(7-12(2)19(11)21-3)18-15-9-17-16(22-10-23-17)8-13(15)4-5-20-18/h6-9,18,20H,4-5,10H2,1-3H3.
What are the key properties of 5-(4-methoxy-3,5-dimethylphenyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline?
5-(4-methoxy-3,5-dimethylphenyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline has a molecular weight of 311.38 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxy-3,5-dimethylphenyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline is sourced from PubChem (CID 4316139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).