tert-butyl 3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-yl]propanoate

C28H39NO6 — CID 86643172

IUPACtert-butyl 3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-yl]propanoate
SMILESCOc1ccc(C[C@]2(CCC(=O)OC(C)(C)C)c3cc(OC)c(OC)cc3CCN2C)cc1OC
InChIInChI=1S/C28H39NO6/c1-27(2,3)35-26(30)11-13-28(18-19-9-10-22(31-5)23(15-19)32-6)21-17-25(34-8)24(33-7)16-20(21)12-14-29(28)4/h9-10,15-17H,11-14,18H2,1-8H3/t28-/m1/s1
InChIKeyNRZXTDXFIDOTIF-MUUNZHRXSA-N
MW485.62 g/mol
LogP4.77
Rot. Bonds9

About tert-butyl 3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-yl]propanoate

tert-butyl 3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-yl]propanoate (PubChem CID 86643172) has the molecular formula C28H39NO6 and a molecular weight of 485.62 g/mol. Its IUPAC name is tert-butyl 3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-yl]propanoate
PubChem CID86643172
Molecular FormulaC28H39NO6
Molecular Weight485.62 g/mol
Exact Mass485.28
IUPAC Nametert-butyl 3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-yl]propanoate
SMILESCOc1ccc(C[C@]2(CCC(=O)OC(C)(C)C)c3cc(OC)c(OC)cc3CCN2C)cc1OC
InChIInChI=1S/C28H39NO6/c1-27(2,3)35-26(30)11-13-28(18-19-9-10-22(31-5)23(15-19)32-6)21-17-25(34-8)24(33-7)16-20(21)12-14-29(28)4/h9-10,15-17H,11-14,18H2,1-8H3/t28-/m1/s1
InChIKeyNRZXTDXFIDOTIF-MUUNZHRXSA-N
XLogP4.77
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.62
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-yl]propanoic acid
CID 87554690
3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-yl]propanamide
CID 68782874
tert-butyl 3-[4-(hydroxymethyl)-2-methoxyphenoxy]propanoate
CID 107742324
tert-butyl 2-[2-(3,4-dimethoxyphenyl)ethylamino]acetate
CID 14036483
1-[[4-methoxy-3-(1-methylpiperidin-4-yl)oxyphenyl]methyl]cyclopropan-1-amine
CID 117469540
4-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]butanoic acid
CID 117492355
tert-butyl (3R)-3-[(3,4-dimethoxyphenyl)methyl]-4-hydroxybutanoate
CID 172822587
(10bR)-8,9-dimethoxy-10b-(3-oxobutyl)-2,3,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-1-one
CID 54672595
tert-butyl (1S)-1-(3-decanoyloxypropyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 54768333
tert-butyl 3-(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 59595894
1-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 10430189
tert-butyl 4-[[5-[3-(3,4-dimethoxyphenyl)propyl]-3-pyridinyl]amino]-4-oxobutanoate
CID 156719210

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-yl]propanoate?
The IUPAC name of tert-butyl 3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-yl]propanoate (CID 86643172) is tert-butyl 3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-yl]propanoate?
The canonical SMILES for tert-butyl 3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-yl]propanoate is COc1ccc(C[C@]2(CCC(=O)OC(C)(C)C)c3cc(OC)c(OC)cc3CCN2C)cc1OC.
What is the InChIKey of tert-butyl 3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-yl]propanoate?
The InChIKey is NRZXTDXFIDOTIF-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H39NO6/c1-27(2,3)35-26(30)11-13-28(18-19-9-10-22(31-5)23(15-19)32-6)21-17-25(34-8)24(33-7)16-20(21)12-14-29(28)4/h9-10,15-17H,11-14,18H2,1-8H3/t28-/m1/s1.
What are the key properties of tert-butyl 3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-yl]propanoate?
tert-butyl 3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-yl]propanoate has a molecular weight of 485.62 g/mol, XLogP of 4.77, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-yl]propanoate is sourced from PubChem (CID 86643172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).