[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2,6-dimethoxybenzoate

C23H27NO5 — CID 8872401

IUPAC[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)OCC(=O)N[C@@H](C)c1ccc2c(c1)CCCC2
InChIInChI=1S/C23H27NO5/c1-15(17-12-11-16-7-4-5-8-18(16)13-17)24-21(25)14-29-23(26)22-19(27-2)9-6-10-20(22)28-3/h6,9-13,15H,4-5,7-8,14H2,1-3H3,(H,24,25)/t15-/m0/s1
InChIKeyUZBPLJMGZSPJJN-HNNXBMFYSA-N
MW397.47 g/mol
LogP3.62
Rot. Bonds7

About [2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2,6-dimethoxybenzoate

[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2,6-dimethoxybenzoate (PubChem CID 8872401) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is [2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2,6-dimethoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2,6-dimethoxybenzoate
PubChem CID8872401
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)OCC(=O)N[C@@H](C)c1ccc2c(c1)CCCC2
InChIInChI=1S/C23H27NO5/c1-15(17-12-11-16-7-4-5-8-18(16)13-17)24-21(25)14-29-23(26)22-19(27-2)9-6-10-20(22)28-3/h6,9-13,15H,4-5,7-8,14H2,1-3H3,(H,24,25)/t15-/m0/s1
InChIKeyUZBPLJMGZSPJJN-HNNXBMFYSA-N
XLogP3.62
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2,6-dimethoxybenzoate with MolForge

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Related Compounds

[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 2,6-difluorobenzoate
CID 46821270
[2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 55366958
[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] thiophene-2-carboxylate
CID 8868827
[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate
CID 18123486
[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 4-(hydroxymethyl)benzoate
CID 18197044
[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2-fluoro-4-methoxybenzoate
CID 9063282
[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate
CID 30343999
[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 4-formylbenzoate
CID 8867330
2-(2-fluorophenoxy)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 9395568
[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 46639772
[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] quinoxaline-6-carboxylate
CID 8953625
[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 1,3-benzodioxole-5-carboxylate
CID 18196903

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2,6-dimethoxybenzoate?
The IUPAC name of [2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2,6-dimethoxybenzoate (CID 8872401) is [2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2,6-dimethoxybenzoate.
What is the SMILES notation for [2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2,6-dimethoxybenzoate?
The canonical SMILES for [2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2,6-dimethoxybenzoate is COc1cccc(OC)c1C(=O)OCC(=O)N[C@@H](C)c1ccc2c(c1)CCCC2.
What is the InChIKey of [2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2,6-dimethoxybenzoate?
The InChIKey is UZBPLJMGZSPJJN-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H27NO5/c1-15(17-12-11-16-7-4-5-8-18(16)13-17)24-21(25)14-29-23(26)22-19(27-2)9-6-10-20(22)28-3/h6,9-13,15H,4-5,7-8,14H2,1-3H3,(H,24,25)/t15-/m0/s1.
What are the key properties of [2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2,6-dimethoxybenzoate?
[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2,6-dimethoxybenzoate has a molecular weight of 397.47 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2,6-dimethoxybenzoate is sourced from PubChem (CID 8872401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).