2-[[(2S)-2-methyl-7-(3-oxobutyl)-1,2,3,4-tetrahydroquinolin-6-yl]diazenyl]benzoate

C21H22N3O3- — CID 7053322

IUPAC2-[[(2S)-2-methyl-7-(3-oxobutyl)-1,2,3,4-tetrahydroquinolin-6-yl]diazenyl]benzoate
SMILESCC(=O)CCc1cc2c(cc1/N=N/c1ccccc1C(=O)[O-])CC[C@H](C)N2
InChIInChI=1S/C21H23N3O3/c1-13-7-9-15-12-20(16(10-8-14(2)25)11-19(15)22-13)24-23-18-6-4-3-5-17(18)21(26)27/h3-6,11-13,22H,7-10H2,1-2H3,(H,26,27)/p-1/b24-23+/t13-/m0/s1
InChIKeyJZTCOJKNZPNJHD-LRNBNYQNSA-M
MW364.43 g/mol
LogP3.73
Rot. Bonds6

About 2-[[(2S)-2-methyl-7-(3-oxobutyl)-1,2,3,4-tetrahydroquinolin-6-yl]diazenyl]benzoate

2-[[(2S)-2-methyl-7-(3-oxobutyl)-1,2,3,4-tetrahydroquinolin-6-yl]diazenyl]benzoate (PubChem CID 7053322) has the molecular formula C21H22N3O3- and a molecular weight of 364.43 g/mol. Its IUPAC name is 2-[[(2S)-2-methyl-7-(3-oxobutyl)-1,2,3,4-tetrahydroquinolin-6-yl]diazenyl]benzoate.

Molecular Properties

Compound Name2-[[(2S)-2-methyl-7-(3-oxobutyl)-1,2,3,4-tetrahydroquinolin-6-yl]diazenyl]benzoate
PubChem CID7053322
Molecular FormulaC21H22N3O3-
Molecular Weight364.43 g/mol
Exact Mass364.17
IUPAC Name2-[[(2S)-2-methyl-7-(3-oxobutyl)-1,2,3,4-tetrahydroquinolin-6-yl]diazenyl]benzoate
SMILESCC(=O)CCc1cc2c(cc1/N=N/c1ccccc1C(=O)[O-])CC[C@H](C)N2
InChIInChI=1S/C21H23N3O3/c1-13-7-9-15-12-20(16(10-8-14(2)25)11-19(15)22-13)24-23-18-6-4-3-5-17(18)21(26)27/h3-6,11-13,22H,7-10H2,1-2H3,(H,26,27)/p-1/b24-23+/t13-/m0/s1
InChIKeyJZTCOJKNZPNJHD-LRNBNYQNSA-M
XLogP3.73
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-methyl-7-(3-oxobutyl)-1,2,3,4-tetrahydroquinolin-6-yl]diazenyl]benzoate?
The IUPAC name of 2-[[(2S)-2-methyl-7-(3-oxobutyl)-1,2,3,4-tetrahydroquinolin-6-yl]diazenyl]benzoate (CID 7053322) is 2-[[(2S)-2-methyl-7-(3-oxobutyl)-1,2,3,4-tetrahydroquinolin-6-yl]diazenyl]benzoate.
What is the SMILES notation for 2-[[(2S)-2-methyl-7-(3-oxobutyl)-1,2,3,4-tetrahydroquinolin-6-yl]diazenyl]benzoate?
The canonical SMILES for 2-[[(2S)-2-methyl-7-(3-oxobutyl)-1,2,3,4-tetrahydroquinolin-6-yl]diazenyl]benzoate is CC(=O)CCc1cc2c(cc1/N=N/c1ccccc1C(=O)[O-])CC[C@H](C)N2.
What is the InChIKey of 2-[[(2S)-2-methyl-7-(3-oxobutyl)-1,2,3,4-tetrahydroquinolin-6-yl]diazenyl]benzoate?
The InChIKey is JZTCOJKNZPNJHD-LRNBNYQNSA-M. The full InChI is InChI=1S/C21H23N3O3/c1-13-7-9-15-12-20(16(10-8-14(2)25)11-19(15)22-13)24-23-18-6-4-3-5-17(18)21(26)27/h3-6,11-13,22H,7-10H2,1-2H3,(H,26,27)/p-1/b24-23+/t13-/m0/s1.
What are the key properties of 2-[[(2S)-2-methyl-7-(3-oxobutyl)-1,2,3,4-tetrahydroquinolin-6-yl]diazenyl]benzoate?
2-[[(2S)-2-methyl-7-(3-oxobutyl)-1,2,3,4-tetrahydroquinolin-6-yl]diazenyl]benzoate has a molecular weight of 364.43 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-methyl-7-(3-oxobutyl)-1,2,3,4-tetrahydroquinolin-6-yl]diazenyl]benzoate is sourced from PubChem (CID 7053322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).