6-amino-7,7-dicyano-2-methyl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid;ethanol

C20H23N5O3 — CID 126478182

IUPAC6-amino-7,7-dicyano-2-methyl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid;ethanol
SMILESCCO.CN1CC=C2C(C(=O)O)=C(N)C(C#N)(C#N)C(c3ccncc3)C2C1
InChIInChI=1S/C18H17N5O2.C2H6O/c1-23-7-4-12-13(8-23)15(11-2-5-22-6-3-11)18(9-19,10-20)16(21)14(12)17(24)25;1-2-3/h2-6,13,15H,7-8,21H2,1H3,(H,24,25);3H,2H2,1H3
InChIKeyKKCMBIZZAWVVTR-UHFFFAOYSA-N
MW381.44 g/mol
LogP1.00
Rot. Bonds2

About 6-amino-7,7-dicyano-2-methyl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid;ethanol

6-amino-7,7-dicyano-2-methyl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid;ethanol (PubChem CID 126478182) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is 6-amino-7,7-dicyano-2-methyl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid;ethanol.

Molecular Properties

Compound Name6-amino-7,7-dicyano-2-methyl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid;ethanol
PubChem CID126478182
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name6-amino-7,7-dicyano-2-methyl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid;ethanol
SMILESCCO.CN1CC=C2C(C(=O)O)=C(N)C(C#N)(C#N)C(c3ccncc3)C2C1
InChIInChI=1S/C18H17N5O2.C2H6O/c1-23-7-4-12-13(8-23)15(11-2-5-22-6-3-11)18(9-19,10-20)16(21)14(12)17(24)25;1-2-3/h2-6,13,15H,7-8,21H2,1H3,(H,24,25);3H,2H2,1H3
InChIKeyKKCMBIZZAWVVTR-UHFFFAOYSA-N
XLogP1.00
TPSA147.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-amino-7,7-dicyano-2-methyl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid;ethanol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-amino-7,7-dicyano-2-methyl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid;ethanol?
The IUPAC name of 6-amino-7,7-dicyano-2-methyl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid;ethanol (CID 126478182) is 6-amino-7,7-dicyano-2-methyl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid;ethanol.
What is the SMILES notation for 6-amino-7,7-dicyano-2-methyl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid;ethanol?
The canonical SMILES for 6-amino-7,7-dicyano-2-methyl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid;ethanol is CCO.CN1CC=C2C(C(=O)O)=C(N)C(C#N)(C#N)C(c3ccncc3)C2C1.
What is the InChIKey of 6-amino-7,7-dicyano-2-methyl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid;ethanol?
The InChIKey is KKCMBIZZAWVVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2.C2H6O/c1-23-7-4-12-13(8-23)15(11-2-5-22-6-3-11)18(9-19,10-20)16(21)14(12)17(24)25;1-2-3/h2-6,13,15H,7-8,21H2,1H3,(H,24,25);3H,2H2,1H3.
What are the key properties of 6-amino-7,7-dicyano-2-methyl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid;ethanol?
6-amino-7,7-dicyano-2-methyl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid;ethanol has a molecular weight of 381.44 g/mol, XLogP of 1.00, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7,7-dicyano-2-methyl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid;ethanol is sourced from PubChem (CID 126478182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).