5-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)pentyl 3-(4-methoxyphenyl)propanoate

C27H37NO5 — CID 71660199

IUPAC5-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)pentyl 3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)OCCCCCC2c3cc(OC)c(OC)cc3CCN2C)cc1
InChIInChI=1S/C27H37NO5/c1-28-16-15-21-18-25(31-3)26(32-4)19-23(21)24(28)8-6-5-7-17-33-27(29)14-11-20-9-12-22(30-2)13-10-20/h9-10,12-13,18-19,24H,5-8,11,14-17H2,1-4H3
InChIKeyUJDNJXHSYJLIQE-UHFFFAOYSA-N
MW455.60 g/mol
LogP4.98
Rot. Bonds12

About 5-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)pentyl 3-(4-methoxyphenyl)propanoate

5-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)pentyl 3-(4-methoxyphenyl)propanoate (PubChem CID 71660199) has the molecular formula C27H37NO5 and a molecular weight of 455.60 g/mol. Its IUPAC name is 5-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)pentyl 3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Name5-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)pentyl 3-(4-methoxyphenyl)propanoate
PubChem CID71660199
Molecular FormulaC27H37NO5
Molecular Weight455.60 g/mol
Exact Mass455.27
IUPAC Name5-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)pentyl 3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)OCCCCCC2c3cc(OC)c(OC)cc3CCN2C)cc1
InChIInChI=1S/C27H37NO5/c1-28-16-15-21-18-25(31-3)26(32-4)19-23(21)24(28)8-6-5-7-17-33-27(29)14-11-20-9-12-22(30-2)13-10-20/h9-10,12-13,18-19,24H,5-8,11,14-17H2,1-4H3
InChIKeyUJDNJXHSYJLIQE-UHFFFAOYSA-N
XLogP4.98
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)pentyl N-(4-methoxyphenyl)carbamate
CID 71660229
[(1S)-7-methoxy-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl] 2,2-dimethylpropanoate
CID 71534266
3-(4-methoxyphenyl)propyl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 11292180
9-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]nonyl 3-(5,6,7-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 10771431
tert-butyl (1S)-1-(3-decanoyloxypropyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 54768333
5-[3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]pentyl 3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate;methane
CID 161378618
3-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)propan-1-ol
CID 116995680
5-[3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isothiochromen-2-yl]propanoyloxy]pentyl 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isothiochromen-2-yl]propanoate
CID 163743618
4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[5-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-hydroxyphenyl]phenol
CID 102154059
(1S)-1-[[4-[3-[4-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 132821036
2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 22742567
7-[2-acetyloxy-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanoyl]oxyheptyl 2-acetyloxy-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanoate
CID 10056923

Frequently Asked Questions

What is the IUPAC name of 5-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)pentyl 3-(4-methoxyphenyl)propanoate?
The IUPAC name of 5-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)pentyl 3-(4-methoxyphenyl)propanoate (CID 71660199) is 5-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)pentyl 3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for 5-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)pentyl 3-(4-methoxyphenyl)propanoate?
The canonical SMILES for 5-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)pentyl 3-(4-methoxyphenyl)propanoate is COc1ccc(CCC(=O)OCCCCCC2c3cc(OC)c(OC)cc3CCN2C)cc1.
What is the InChIKey of 5-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)pentyl 3-(4-methoxyphenyl)propanoate?
The InChIKey is UJDNJXHSYJLIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO5/c1-28-16-15-21-18-25(31-3)26(32-4)19-23(21)24(28)8-6-5-7-17-33-27(29)14-11-20-9-12-22(30-2)13-10-20/h9-10,12-13,18-19,24H,5-8,11,14-17H2,1-4H3.
What are the key properties of 5-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)pentyl 3-(4-methoxyphenyl)propanoate?
5-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)pentyl 3-(4-methoxyphenyl)propanoate has a molecular weight of 455.60 g/mol, XLogP of 4.98, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)pentyl 3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 71660199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).