1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-3-carboxylic acid

C21H23NO6 — CID 4712213

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-3-carboxylic acid
SMILESCOc1ccc(CC2=NC(C(=O)O)Cc3cc(OC)c(OC)cc32)cc1OC
InChIInChI=1S/C21H23NO6/c1-25-17-6-5-12(8-18(17)26-2)7-15-14-11-20(28-4)19(27-3)10-13(14)9-16(22-15)21(23)24/h5-6,8,10-11,16H,7,9H2,1-4H3,(H,23,24)
InChIKeyRLTZWAVMNAUGEF-UHFFFAOYSA-N
MW385.42 g/mol
LogP2.76
Rot. Bonds7

About 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-3-carboxylic acid

1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-3-carboxylic acid (PubChem CID 4712213) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-3-carboxylic acid
PubChem CID4712213
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-3-carboxylic acid
SMILESCOc1ccc(CC2=NC(C(=O)O)Cc3cc(OC)c(OC)cc32)cc1OC
InChIInChI=1S/C21H23NO6/c1-25-17-6-5-12(8-18(17)26-2)7-15-14-11-20(28-4)19(27-3)10-13(14)9-16(22-15)21(23)24/h5-6,8,10-11,16H,7,9H2,1-4H3,(H,23,24)
InChIKeyRLTZWAVMNAUGEF-UHFFFAOYSA-N
XLogP2.76
TPSA86.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-3-carboxylic acid?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-3-carboxylic acid (CID 4712213) is 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-3-carboxylic acid is COc1ccc(CC2=NC(C(=O)O)Cc3cc(OC)c(OC)cc32)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-3-carboxylic acid?
The InChIKey is RLTZWAVMNAUGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6/c1-25-17-6-5-12(8-18(17)26-2)7-15-14-11-20(28-4)19(27-3)10-13(14)9-16(22-15)21(23)24/h5-6,8,10-11,16H,7,9H2,1-4H3,(H,23,24).
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-3-carboxylic acid?
1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-3-carboxylic acid has a molecular weight of 385.42 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 4712213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).