5-(3,4-dimethoxyphenyl)-4-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-3-methylpentanoic acid

C25H33NO6 — CID 175882282

IUPAC5-(3,4-dimethoxyphenyl)-4-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-3-methylpentanoic acid
SMILESCOc1ccc(CC(C(C)CC(=O)O)[C@H]2NCCc3cc(OC)c(OC)cc32)cc1OC
InChIInChI=1S/C25H33NO6/c1-15(10-24(27)28)18(11-16-6-7-20(29-2)21(12-16)30-3)25-19-14-23(32-5)22(31-4)13-17(19)8-9-26-25/h6-7,12-15,18,25-26H,8-11H2,1-5H3,(H,27,28)/t15?,18?,25-/m1/s1
InChIKeyZAKGSVXRMIFTJA-HETURZAUSA-N
MW443.54 g/mol
LogP3.88
Rot. Bonds10

About 5-(3,4-dimethoxyphenyl)-4-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-3-methylpentanoic acid

5-(3,4-dimethoxyphenyl)-4-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-3-methylpentanoic acid (PubChem CID 175882282) has the molecular formula C25H33NO6 and a molecular weight of 443.54 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-4-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-3-methylpentanoic acid.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-4-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-3-methylpentanoic acid
PubChem CID175882282
Molecular FormulaC25H33NO6
Molecular Weight443.54 g/mol
Exact Mass443.23
IUPAC Name5-(3,4-dimethoxyphenyl)-4-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-3-methylpentanoic acid
SMILESCOc1ccc(CC(C(C)CC(=O)O)[C@H]2NCCc3cc(OC)c(OC)cc32)cc1OC
InChIInChI=1S/C25H33NO6/c1-15(10-24(27)28)18(11-16-6-7-20(29-2)21(12-16)30-3)25-19-14-23(32-5)22(31-4)13-17(19)8-9-26-25/h6-7,12-15,18,25-26H,8-11H2,1-5H3,(H,27,28)/t15?,18?,25-/m1/s1
InChIKeyZAKGSVXRMIFTJA-HETURZAUSA-N
XLogP3.88
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-(3,4-dimethoxyphenyl)-4-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-3-methylpentanoic acid with MolForge

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Related Compounds

tert-butyl 4-(3,4-dimethoxyphenyl)-3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-2-methylbutanoate;hydroiodide
CID 173105921
(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 688594
(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-phenylmethanol;hydrochloride
CID 141227263
1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 12934313
ethyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 13406909
2-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-4-fluorophenoxy]acetic acid
CID 141396383
6,7-dimethoxy-1-[(4-phenylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline;oxalic acid
CID 69307329
1,3-bis(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)propan-2-one
CID 54506652
1-(5-ethyl-2-methoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3938747
(2S)-1-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]propan-2-ol
CID 101016948
4-[(2R,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-1,2-dimethoxybenzene
CID 515707
(1S)-1-tert-butyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 42056014

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-4-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-3-methylpentanoic acid?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-4-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-3-methylpentanoic acid (CID 175882282) is 5-(3,4-dimethoxyphenyl)-4-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-3-methylpentanoic acid.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-4-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-3-methylpentanoic acid?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-4-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-3-methylpentanoic acid is COc1ccc(CC(C(C)CC(=O)O)[C@H]2NCCc3cc(OC)c(OC)cc32)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-4-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-3-methylpentanoic acid?
The InChIKey is ZAKGSVXRMIFTJA-HETURZAUSA-N. The full InChI is InChI=1S/C25H33NO6/c1-15(10-24(27)28)18(11-16-6-7-20(29-2)21(12-16)30-3)25-19-14-23(32-5)22(31-4)13-17(19)8-9-26-25/h6-7,12-15,18,25-26H,8-11H2,1-5H3,(H,27,28)/t15?,18?,25-/m1/s1.
What are the key properties of 5-(3,4-dimethoxyphenyl)-4-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-3-methylpentanoic acid?
5-(3,4-dimethoxyphenyl)-4-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-3-methylpentanoic acid has a molecular weight of 443.54 g/mol, XLogP of 3.88, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-4-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-3-methylpentanoic acid is sourced from PubChem (CID 175882282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).