2-[2-amino-3-cyano-4-(2,3-dimethoxy-5-methylphenyl)-5,6,7,8-tetrahydroquinolin-6-yl]acetic acid

C21H23N3O4 — CID 170511580

IUPAC2-[2-amino-3-cyano-4-(2,3-dimethoxy-5-methylphenyl)-5,6,7,8-tetrahydroquinolin-6-yl]acetic acid
SMILESCOc1cc(C)cc(-c2c(C#N)c(N)nc3c2CC(CC(=O)O)CC3)c1OC
InChIInChI=1S/C21H23N3O4/c1-11-6-14(20(28-3)17(7-11)27-2)19-13-8-12(9-18(25)26)4-5-16(13)24-21(23)15(19)10-22/h6-7,12H,4-5,8-9H2,1-3H3,(H2,23,24)(H,25,26)
InChIKeyHNVMWEGDDWZXER-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.11
Rot. Bonds5

About 2-[2-amino-3-cyano-4-(2,3-dimethoxy-5-methylphenyl)-5,6,7,8-tetrahydroquinolin-6-yl]acetic acid

2-[2-amino-3-cyano-4-(2,3-dimethoxy-5-methylphenyl)-5,6,7,8-tetrahydroquinolin-6-yl]acetic acid (PubChem CID 170511580) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 2-[2-amino-3-cyano-4-(2,3-dimethoxy-5-methylphenyl)-5,6,7,8-tetrahydroquinolin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[2-amino-3-cyano-4-(2,3-dimethoxy-5-methylphenyl)-5,6,7,8-tetrahydroquinolin-6-yl]acetic acid
PubChem CID170511580
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name2-[2-amino-3-cyano-4-(2,3-dimethoxy-5-methylphenyl)-5,6,7,8-tetrahydroquinolin-6-yl]acetic acid
SMILESCOc1cc(C)cc(-c2c(C#N)c(N)nc3c2CC(CC(=O)O)CC3)c1OC
InChIInChI=1S/C21H23N3O4/c1-11-6-14(20(28-3)17(7-11)27-2)19-13-8-12(9-18(25)26)4-5-16(13)24-21(23)15(19)10-22/h6-7,12H,4-5,8-9H2,1-3H3,(H2,23,24)(H,25,26)
InChIKeyHNVMWEGDDWZXER-UHFFFAOYSA-N
XLogP3.11
TPSA118.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-amino-3-cyano-4-(2,3-dimethoxy-5-methylphenyl)-5,6,7,8-tetrahydroquinolin-6-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-amino-3-cyano-4-(2-methoxypyrimidin-5-yl)-5,6,7,8-tetrahydroquinolin-6-yl]acetic acid
CID 172670289
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
2-amino-6-methyl-4-(2,3,4-trimethoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5197805
2-amino-4-(4-ethoxy-3-methoxyphenyl)-6-propyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3274886
2-amino-4-(2-ethoxyphenyl)-6-propyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3277774
2-amino-4-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 662688
2-amino-4-(3,4-dimethoxyphenyl)-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3116798
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
acetic acid;2,6-diamino-4-(6-chloro-1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 171709057
methyl 4-[(6R)-2-amino-3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-4-yl]benzoate
CID 7731997
2-amino-6-ethyl-4-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3252807

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-3-cyano-4-(2,3-dimethoxy-5-methylphenyl)-5,6,7,8-tetrahydroquinolin-6-yl]acetic acid?
The IUPAC name of 2-[2-amino-3-cyano-4-(2,3-dimethoxy-5-methylphenyl)-5,6,7,8-tetrahydroquinolin-6-yl]acetic acid (CID 170511580) is 2-[2-amino-3-cyano-4-(2,3-dimethoxy-5-methylphenyl)-5,6,7,8-tetrahydroquinolin-6-yl]acetic acid.
What is the SMILES notation for 2-[2-amino-3-cyano-4-(2,3-dimethoxy-5-methylphenyl)-5,6,7,8-tetrahydroquinolin-6-yl]acetic acid?
The canonical SMILES for 2-[2-amino-3-cyano-4-(2,3-dimethoxy-5-methylphenyl)-5,6,7,8-tetrahydroquinolin-6-yl]acetic acid is COc1cc(C)cc(-c2c(C#N)c(N)nc3c2CC(CC(=O)O)CC3)c1OC.
What is the InChIKey of 2-[2-amino-3-cyano-4-(2,3-dimethoxy-5-methylphenyl)-5,6,7,8-tetrahydroquinolin-6-yl]acetic acid?
The InChIKey is HNVMWEGDDWZXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-11-6-14(20(28-3)17(7-11)27-2)19-13-8-12(9-18(25)26)4-5-16(13)24-21(23)15(19)10-22/h6-7,12H,4-5,8-9H2,1-3H3,(H2,23,24)(H,25,26).
What are the key properties of 2-[2-amino-3-cyano-4-(2,3-dimethoxy-5-methylphenyl)-5,6,7,8-tetrahydroquinolin-6-yl]acetic acid?
2-[2-amino-3-cyano-4-(2,3-dimethoxy-5-methylphenyl)-5,6,7,8-tetrahydroquinolin-6-yl]acetic acid has a molecular weight of 381.43 g/mol, XLogP of 3.11, 5 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-(2,3-dimethoxy-5-methylphenyl)-5,6,7,8-tetrahydroquinolin-6-yl]acetic acid is sourced from PubChem (CID 170511580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).