methyl 2-amino-3-cyano-5,6,7,8-tetrahydroquinoline-4-carboxylate

C12H13N3O2 — CID 612226

IUPACmethyl 2-amino-3-cyano-5,6,7,8-tetrahydroquinoline-4-carboxylate
SMILESCOC(=O)c1c(C#N)c(N)nc2c1CCCC2
InChIInChI=1S/C12H13N3O2/c1-17-12(16)10-7-4-2-3-5-9(7)15-11(14)8(10)6-13/h2-5H2,1H3,(H2,14,15)
InChIKeyKTHIJTUJUXPDDZ-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.20
Rot. Bonds1

About methyl 2-amino-3-cyano-5,6,7,8-tetrahydroquinoline-4-carboxylate

methyl 2-amino-3-cyano-5,6,7,8-tetrahydroquinoline-4-carboxylate (PubChem CID 612226) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is methyl 2-amino-3-cyano-5,6,7,8-tetrahydroquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-3-cyano-5,6,7,8-tetrahydroquinoline-4-carboxylate
PubChem CID612226
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Namemethyl 2-amino-3-cyano-5,6,7,8-tetrahydroquinoline-4-carboxylate
SMILESCOC(=O)c1c(C#N)c(N)nc2c1CCCC2
InChIInChI=1S/C12H13N3O2/c1-17-12(16)10-7-4-2-3-5-9(7)15-11(14)8(10)6-13/h2-5H2,1H3,(H2,14,15)
InChIKeyKTHIJTUJUXPDDZ-UHFFFAOYSA-N
XLogP1.20
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-amino-3-cyano-5,6,7,8-tetrahydroquinoline-4-carboxylate 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 methyl 2-amino-3-cyano-5,6,7,8-tetrahydroquinoline-4-carboxylate?
The IUPAC name of methyl 2-amino-3-cyano-5,6,7,8-tetrahydroquinoline-4-carboxylate (CID 612226) is methyl 2-amino-3-cyano-5,6,7,8-tetrahydroquinoline-4-carboxylate.
What is the SMILES notation for methyl 2-amino-3-cyano-5,6,7,8-tetrahydroquinoline-4-carboxylate?
The canonical SMILES for methyl 2-amino-3-cyano-5,6,7,8-tetrahydroquinoline-4-carboxylate is COC(=O)c1c(C#N)c(N)nc2c1CCCC2.
What is the InChIKey of methyl 2-amino-3-cyano-5,6,7,8-tetrahydroquinoline-4-carboxylate?
The InChIKey is KTHIJTUJUXPDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-17-12(16)10-7-4-2-3-5-9(7)15-11(14)8(10)6-13/h2-5H2,1H3,(H2,14,15).
What are the key properties of methyl 2-amino-3-cyano-5,6,7,8-tetrahydroquinoline-4-carboxylate?
methyl 2-amino-3-cyano-5,6,7,8-tetrahydroquinoline-4-carboxylate has a molecular weight of 231.25 g/mol, XLogP of 1.20, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-cyano-5,6,7,8-tetrahydroquinoline-4-carboxylate is sourced from PubChem (CID 612226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).