2-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2,6-dimethoxyphenoxy]acetamide

C20H28N2O5 — CID 9490021

IUPAC2-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2,6-dimethoxyphenoxy]acetamide
SMILESCOc1cc(C(=O)N2CC[C@H]3CCCC[C@H]3C2)cc(OC)c1OCC(N)=O
InChIInChI=1S/C20H28N2O5/c1-25-16-9-15(10-17(26-2)19(16)27-12-18(21)23)20(24)22-8-7-13-5-3-4-6-14(13)11-22/h9-10,13-14H,3-8,11-12H2,1-2H3,(H2,21,23)/t13-,14+/m1/s1
InChIKeyBHXQWYUITBCVGK-KGLIPLIRSA-N
MW376.45 g/mol
LogP2.22
Rot. Bonds6

About 2-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2,6-dimethoxyphenoxy]acetamide

2-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2,6-dimethoxyphenoxy]acetamide (PubChem CID 9490021) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is 2-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2,6-dimethoxyphenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2,6-dimethoxyphenoxy]acetamide
PubChem CID9490021
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Name2-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2,6-dimethoxyphenoxy]acetamide
SMILESCOc1cc(C(=O)N2CC[C@H]3CCCC[C@H]3C2)cc(OC)c1OCC(N)=O
InChIInChI=1S/C20H28N2O5/c1-25-16-9-15(10-17(26-2)19(16)27-12-18(21)23)20(24)22-8-7-13-5-3-4-6-14(13)11-22/h9-10,13-14H,3-8,11-12H2,1-2H3,(H2,21,23)/t13-,14+/m1/s1
InChIKeyBHXQWYUITBCVGK-KGLIPLIRSA-N
XLogP2.22
TPSA91.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2,6-dimethoxyphenoxy]acetamide with MolForge

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Related Compounds

2-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2,6-dimethoxyphenoxy]acetamide
CID 9490022
2-[2,6-dimethoxy-4-(3-methylpiperidine-1-carbonyl)phenoxy]acetamide
CID 51265105
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3,5-dichloro-4-methoxyphenyl)methanone
CID 9225736
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-bromo-5-ethoxy-4-methoxyphenyl)methanone
CID 25489180
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-methoxy-4-phenylmethoxyphenyl)methanone
CID 9295714
1-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]-N-methylpiperidine-3-carboxamide
CID 119128285
1-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]-N-phenylpiperidine-3-carboxamide
CID 24637988
2-[2-chloro-6-methoxy-4-(4-propoxyazepane-1-carbonyl)phenoxy]acetamide
CID 119125753
(3R,4R)-1-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120980126
2-[2-chloro-4-(4,4-dimethylazepane-1-carbonyl)-6-methoxyphenoxy]acetamide
CID 119138060
2-[4-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]morpholin-2-yl]acetic acid
CID 119247780
[3-(methylamino)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 81469626

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2,6-dimethoxyphenoxy]acetamide?
The IUPAC name of 2-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2,6-dimethoxyphenoxy]acetamide (CID 9490021) is 2-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2,6-dimethoxyphenoxy]acetamide.
What is the SMILES notation for 2-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2,6-dimethoxyphenoxy]acetamide?
The canonical SMILES for 2-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2,6-dimethoxyphenoxy]acetamide is COc1cc(C(=O)N2CC[C@H]3CCCC[C@H]3C2)cc(OC)c1OCC(N)=O.
What is the InChIKey of 2-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2,6-dimethoxyphenoxy]acetamide?
The InChIKey is BHXQWYUITBCVGK-KGLIPLIRSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-25-16-9-15(10-17(26-2)19(16)27-12-18(21)23)20(24)22-8-7-13-5-3-4-6-14(13)11-22/h9-10,13-14H,3-8,11-12H2,1-2H3,(H2,21,23)/t13-,14+/m1/s1.
What are the key properties of 2-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2,6-dimethoxyphenoxy]acetamide?
2-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2,6-dimethoxyphenoxy]acetamide has a molecular weight of 376.45 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2,6-dimethoxyphenoxy]acetamide is sourced from PubChem (CID 9490021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).