2-[2-amino-3-cyano-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-5,6,7,8-tetrahydroquinolin-6-yl]acetic acid

C21H21N3O4 — CID 170506497

IUPAC2-[2-amino-3-cyano-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-5,6,7,8-tetrahydroquinolin-6-yl]acetic acid
SMILESCc1cc2c(cc1-c1c(C#N)c(N)nc3c1CC(CC(=O)O)CC3)OCCO2
InChIInChI=1S/C21H21N3O4/c1-11-6-17-18(28-5-4-27-17)9-13(11)20-14-7-12(8-19(25)26)2-3-16(14)24-21(23)15(20)10-22/h6,9,12H,2-5,7-8H2,1H3,(H2,23,24)(H,25,26)
InChIKeyYFWPDGTUQDTMRM-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.86
Rot. Bonds3

About 2-[2-amino-3-cyano-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-5,6,7,8-tetrahydroquinolin-6-yl]acetic acid

2-[2-amino-3-cyano-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-5,6,7,8-tetrahydroquinolin-6-yl]acetic acid (PubChem CID 170506497) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-[2-amino-3-cyano-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-5,6,7,8-tetrahydroquinolin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[2-amino-3-cyano-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-5,6,7,8-tetrahydroquinolin-6-yl]acetic acid
PubChem CID170506497
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name2-[2-amino-3-cyano-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-5,6,7,8-tetrahydroquinolin-6-yl]acetic acid
SMILESCc1cc2c(cc1-c1c(C#N)c(N)nc3c1CC(CC(=O)O)CC3)OCCO2
InChIInChI=1S/C21H21N3O4/c1-11-6-17-18(28-5-4-27-17)9-13(11)20-14-7-12(8-19(25)26)2-3-16(14)24-21(23)15(20)10-22/h6,9,12H,2-5,7-8H2,1H3,(H2,23,24)(H,25,26)
InChIKeyYFWPDGTUQDTMRM-UHFFFAOYSA-N
XLogP2.86
TPSA118.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-amino-3-cyano-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-5,6,7,8-tetrahydroquinolin-6-yl]acetic acid with MolForge

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Related Compounds

2-[2-amino-3-cyano-4-(2,3-dimethoxy-5-methylphenyl)-5,6,7,8-tetrahydroquinolin-6-yl]acetic acid
CID 170511580
2-[2-amino-3-cyano-4-(2-methoxypyrimidin-5-yl)-5,6,7,8-tetrahydroquinolin-6-yl]acetic acid
CID 172670289
acetic acid;2,6-diamino-4-(6-chloro-1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 171709057
2-amino-4-(2,3-dichlorophenyl)-6-ethyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3255832
2-amino-4-(2-chloro-5-nitrophenyl)-6-ethyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3255837
2-amino-4-(3-methylthiophen-2-yl)-6-propyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3285100
4-amino-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carbonitrile
CID 116865137
2-amino-4-(2-ethoxyphenyl)-6-propyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3277774
2-amino-6-ethyl-4-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3252807
2-amino-4-(4-bromothiophen-2-yl)-6-propyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3285102
2-amino-4-(4-ethylphenyl)-6-propyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3277965
2-amino-4-(2,5-dimethylphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4635452

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-3-cyano-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-5,6,7,8-tetrahydroquinolin-6-yl]acetic acid?
The IUPAC name of 2-[2-amino-3-cyano-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-5,6,7,8-tetrahydroquinolin-6-yl]acetic acid (CID 170506497) is 2-[2-amino-3-cyano-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-5,6,7,8-tetrahydroquinolin-6-yl]acetic acid.
What is the SMILES notation for 2-[2-amino-3-cyano-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-5,6,7,8-tetrahydroquinolin-6-yl]acetic acid?
The canonical SMILES for 2-[2-amino-3-cyano-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-5,6,7,8-tetrahydroquinolin-6-yl]acetic acid is Cc1cc2c(cc1-c1c(C#N)c(N)nc3c1CC(CC(=O)O)CC3)OCCO2.
What is the InChIKey of 2-[2-amino-3-cyano-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-5,6,7,8-tetrahydroquinolin-6-yl]acetic acid?
The InChIKey is YFWPDGTUQDTMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-11-6-17-18(28-5-4-27-17)9-13(11)20-14-7-12(8-19(25)26)2-3-16(14)24-21(23)15(20)10-22/h6,9,12H,2-5,7-8H2,1H3,(H2,23,24)(H,25,26).
What are the key properties of 2-[2-amino-3-cyano-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-5,6,7,8-tetrahydroquinolin-6-yl]acetic acid?
2-[2-amino-3-cyano-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-5,6,7,8-tetrahydroquinolin-6-yl]acetic acid has a molecular weight of 379.42 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-3-cyano-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-5,6,7,8-tetrahydroquinolin-6-yl]acetic acid is sourced from PubChem (CID 170506497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).