6,8-dimethoxy-1,3-dimethyl-2-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinoline

C22H29NO2 — CID 44570650

IUPAC6,8-dimethoxy-1,3-dimethyl-2-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(c(OC)c1)C(C)N(c1ccc(C(C)C)cc1)C(C)C2
InChIInChI=1S/C22H29NO2/c1-14(2)17-7-9-19(10-8-17)23-15(3)11-18-12-20(24-5)13-21(25-6)22(18)16(23)4/h7-10,12-16H,11H2,1-6H3
InChIKeyMSNFOTRDVKJSKL-UHFFFAOYSA-N
MW339.48 g/mol
LogP5.34
Rot. Bonds4

About 6,8-dimethoxy-1,3-dimethyl-2-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinoline

6,8-dimethoxy-1,3-dimethyl-2-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 44570650) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is 6,8-dimethoxy-1,3-dimethyl-2-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6,8-dimethoxy-1,3-dimethyl-2-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinoline
PubChem CID44570650
Molecular FormulaC22H29NO2
Molecular Weight339.48 g/mol
Exact Mass339.22
IUPAC Name6,8-dimethoxy-1,3-dimethyl-2-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(c(OC)c1)C(C)N(c1ccc(C(C)C)cc1)C(C)C2
InChIInChI=1S/C22H29NO2/c1-14(2)17-7-9-19(10-8-17)23-15(3)11-18-12-20(24-5)13-21(25-6)22(18)16(23)4/h7-10,12-16H,11H2,1-6H3
InChIKeyMSNFOTRDVKJSKL-UHFFFAOYSA-N
XLogP5.34
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.48
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,8-dimethoxy-1,3-dimethyl-2-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6,8-dimethoxy-1,3-dimethyl-2-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinoline (CID 44570650) is 6,8-dimethoxy-1,3-dimethyl-2-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6,8-dimethoxy-1,3-dimethyl-2-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6,8-dimethoxy-1,3-dimethyl-2-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinoline is COc1cc2c(c(OC)c1)C(C)N(c1ccc(C(C)C)cc1)C(C)C2.
What is the InChIKey of 6,8-dimethoxy-1,3-dimethyl-2-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is MSNFOTRDVKJSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO2/c1-14(2)17-7-9-19(10-8-17)23-15(3)11-18-12-20(24-5)13-21(25-6)22(18)16(23)4/h7-10,12-16H,11H2,1-6H3.
What are the key properties of 6,8-dimethoxy-1,3-dimethyl-2-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinoline?
6,8-dimethoxy-1,3-dimethyl-2-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 339.48 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dimethoxy-1,3-dimethyl-2-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 44570650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).