1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline;hydrochloride

C21H26ClNO4 — CID 2972268

IUPAC1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline;hydrochloride
SMILESCOc1ccc(C2=NC(C)(C)Cc3cc(OC)c(OC)cc32)cc1OC.Cl
InChIInChI=1S/C21H25NO4.ClH/c1-21(2)12-14-10-18(25-5)19(26-6)11-15(14)20(22-21)13-7-8-16(23-3)17(9-13)24-4;/h7-11H,12H2,1-6H3;1H
InChIKeyBFFMSKCVGPDHTM-UHFFFAOYSA-N
MW391.90 g/mol
LogP4.31
Rot. Bonds5

About 1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline;hydrochloride

1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline;hydrochloride (PubChem CID 2972268) has the molecular formula C21H26ClNO4 and a molecular weight of 391.90 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline;hydrochloride.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline;hydrochloride
PubChem CID2972268
Molecular FormulaC21H26ClNO4
Molecular Weight391.90 g/mol
Exact Mass391.16
IUPAC Name1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline;hydrochloride
SMILESCOc1ccc(C2=NC(C)(C)Cc3cc(OC)c(OC)cc32)cc1OC.Cl
InChIInChI=1S/C21H25NO4.ClH/c1-21(2)12-14-10-18(25-5)19(26-6)11-15(14)20(22-21)13-7-8-16(23-3)17(9-13)24-4;/h7-11H,12H2,1-6H3;1H
InChIKeyBFFMSKCVGPDHTM-UHFFFAOYSA-N
XLogP4.31
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline;hydrochloride?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline;hydrochloride (CID 2972268) is 1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline;hydrochloride.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline;hydrochloride?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline;hydrochloride is COc1ccc(C2=NC(C)(C)Cc3cc(OC)c(OC)cc32)cc1OC.Cl.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline;hydrochloride?
The InChIKey is BFFMSKCVGPDHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4.ClH/c1-21(2)12-14-10-18(25-5)19(26-6)11-15(14)20(22-21)13-7-8-16(23-3)17(9-13)24-4;/h7-11H,12H2,1-6H3;1H.
What are the key properties of 1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline;hydrochloride?
1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline;hydrochloride has a molecular weight of 391.90 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline;hydrochloride is sourced from PubChem (CID 2972268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).