6,7-dimethoxy-3,3-dimethyl-1-(3,4,5-trimethoxyphenyl)-4H-isoquinoline

C22H27NO5 — CID 5295443

IUPAC6,7-dimethoxy-3,3-dimethyl-1-(3,4,5-trimethoxyphenyl)-4H-isoquinoline
SMILESCOc1cc2c(cc1OC)C(c1cc(OC)c(OC)c(OC)c1)=NC(C)(C)C2
InChIInChI=1S/C22H27NO5/c1-22(2)12-14-10-16(24-3)17(25-4)11-15(14)20(23-22)13-8-18(26-5)21(28-7)19(9-13)27-6/h8-11H,12H2,1-7H3
InChIKeyWHXIISIQGCTMEH-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.90
Rot. Bonds6

About 6,7-dimethoxy-3,3-dimethyl-1-(3,4,5-trimethoxyphenyl)-4H-isoquinoline

6,7-dimethoxy-3,3-dimethyl-1-(3,4,5-trimethoxyphenyl)-4H-isoquinoline (PubChem CID 5295443) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is 6,7-dimethoxy-3,3-dimethyl-1-(3,4,5-trimethoxyphenyl)-4H-isoquinoline.

Molecular Properties

Compound Name6,7-dimethoxy-3,3-dimethyl-1-(3,4,5-trimethoxyphenyl)-4H-isoquinoline
PubChem CID5295443
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name6,7-dimethoxy-3,3-dimethyl-1-(3,4,5-trimethoxyphenyl)-4H-isoquinoline
SMILESCOc1cc2c(cc1OC)C(c1cc(OC)c(OC)c(OC)c1)=NC(C)(C)C2
InChIInChI=1S/C22H27NO5/c1-22(2)12-14-10-16(24-3)17(25-4)11-15(14)20(23-22)13-8-18(26-5)21(28-7)19(9-13)27-6/h8-11H,12H2,1-7H3
InChIKeyWHXIISIQGCTMEH-UHFFFAOYSA-N
XLogP3.90
TPSA58.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-3,3-dimethyl-1-(3,4,5-trimethoxyphenyl)-4H-isoquinoline?
The IUPAC name of 6,7-dimethoxy-3,3-dimethyl-1-(3,4,5-trimethoxyphenyl)-4H-isoquinoline (CID 5295443) is 6,7-dimethoxy-3,3-dimethyl-1-(3,4,5-trimethoxyphenyl)-4H-isoquinoline.
What is the SMILES notation for 6,7-dimethoxy-3,3-dimethyl-1-(3,4,5-trimethoxyphenyl)-4H-isoquinoline?
The canonical SMILES for 6,7-dimethoxy-3,3-dimethyl-1-(3,4,5-trimethoxyphenyl)-4H-isoquinoline is COc1cc2c(cc1OC)C(c1cc(OC)c(OC)c(OC)c1)=NC(C)(C)C2.
What is the InChIKey of 6,7-dimethoxy-3,3-dimethyl-1-(3,4,5-trimethoxyphenyl)-4H-isoquinoline?
The InChIKey is WHXIISIQGCTMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5/c1-22(2)12-14-10-16(24-3)17(25-4)11-15(14)20(23-22)13-8-18(26-5)21(28-7)19(9-13)27-6/h8-11H,12H2,1-7H3.
What are the key properties of 6,7-dimethoxy-3,3-dimethyl-1-(3,4,5-trimethoxyphenyl)-4H-isoquinoline?
6,7-dimethoxy-3,3-dimethyl-1-(3,4,5-trimethoxyphenyl)-4H-isoquinoline has a molecular weight of 385.46 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-3,3-dimethyl-1-(3,4,5-trimethoxyphenyl)-4H-isoquinoline is sourced from PubChem (CID 5295443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).