[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2,3-dimethoxybenzoate

C20H27NO5 — CID 9203426

IUPAC[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2,3-dimethoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)N2CCC[C@H]3CCCC[C@H]32)c1OC
InChIInChI=1S/C20H27NO5/c1-24-17-11-5-9-15(19(17)25-2)20(23)26-13-18(22)21-12-6-8-14-7-3-4-10-16(14)21/h5,9,11,14,16H,3-4,6-8,10,12-13H2,1-2H3/t14-,16-/m1/s1
InChIKeyYPUOGFKQLRIHCD-GDBMZVCRSA-N
MW361.44 g/mol
LogP3.04
Rot. Bonds5

About [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2,3-dimethoxybenzoate

[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2,3-dimethoxybenzoate (PubChem CID 9203426) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2,3-dimethoxybenzoate.

Molecular Properties

Compound Name[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2,3-dimethoxybenzoate
PubChem CID9203426
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Name[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2,3-dimethoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)N2CCC[C@H]3CCCC[C@H]32)c1OC
InChIInChI=1S/C20H27NO5/c1-24-17-11-5-9-15(19(17)25-2)20(23)26-13-18(22)21-12-6-8-14-7-3-4-10-16(14)21/h5,9,11,14,16H,3-4,6-8,10,12-13H2,1-2H3/t14-,16-/m1/s1
InChIKeyYPUOGFKQLRIHCD-GDBMZVCRSA-N
XLogP3.04
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2,3-dimethoxybenzoate with MolForge

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Launch Full Analysis

Related Compounds

[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 9197855
[2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 9203413
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 9200430
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 9200516
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 16523934
[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-(methylamino)benzoate
CID 9289408
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 9200513
[2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 9197839
[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 8644222
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-hydroxy-3-methoxyphenyl)methanone
CID 42940489
[2-(cyclohexylamino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2503827
[3-(2,3-dimethoxybenzoyl)oxy-2-oxopropyl] 2,3-dimethoxybenzoate
CID 3910896

Frequently Asked Questions

What is the IUPAC name of [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2,3-dimethoxybenzoate?
The IUPAC name of [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2,3-dimethoxybenzoate (CID 9203426) is [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2,3-dimethoxybenzoate.
What is the SMILES notation for [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2,3-dimethoxybenzoate?
The canonical SMILES for [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2,3-dimethoxybenzoate is COc1cccc(C(=O)OCC(=O)N2CCC[C@H]3CCCC[C@H]32)c1OC.
What is the InChIKey of [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2,3-dimethoxybenzoate?
The InChIKey is YPUOGFKQLRIHCD-GDBMZVCRSA-N. The full InChI is InChI=1S/C20H27NO5/c1-24-17-11-5-9-15(19(17)25-2)20(23)26-13-18(22)21-12-6-8-14-7-3-4-10-16(14)21/h5,9,11,14,16H,3-4,6-8,10,12-13H2,1-2H3/t14-,16-/m1/s1.
What are the key properties of [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2,3-dimethoxybenzoate?
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2,3-dimethoxybenzoate has a molecular weight of 361.44 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2,3-dimethoxybenzoate is sourced from PubChem (CID 9203426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).