2-methoxyethyl 4-[[(1S,3R)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C20H26N4O3 — CID 138595501

IUPAC2-methoxyethyl 4-[[(1S,3R)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCOCCOC(=O)c1cnc2[nH]ccc2c1N[C@H]1CCC[C@H](CCC#N)C1
InChIInChI=1S/C20H26N4O3/c1-26-10-11-27-20(25)17-13-23-19-16(7-9-22-19)18(17)24-15-6-2-4-14(12-15)5-3-8-21/h7,9,13-15H,2-6,10-12H2,1H3,(H2,22,23,24)/t14-,15+/m1/s1
InChIKeyZLJGDOFLMDGAKL-CABCVRRESA-N
MW370.45 g/mol
LogP3.64
Rot. Bonds8

About 2-methoxyethyl 4-[[(1S,3R)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

2-methoxyethyl 4-[[(1S,3R)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 138595501) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is 2-methoxyethyl 4-[[(1S,3R)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 4-[[(1S,3R)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID138595501
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name2-methoxyethyl 4-[[(1S,3R)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCOCCOC(=O)c1cnc2[nH]ccc2c1N[C@H]1CCC[C@H](CCC#N)C1
InChIInChI=1S/C20H26N4O3/c1-26-10-11-27-20(25)17-13-23-19-16(7-9-22-19)18(17)24-15-6-2-4-14(12-15)5-3-8-21/h7,9,13-15H,2-6,10-12H2,1H3,(H2,22,23,24)/t14-,15+/m1/s1
InChIKeyZLJGDOFLMDGAKL-CABCVRRESA-N
XLogP3.64
TPSA100.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-[[(1S,3R)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of 2-methoxyethyl 4-[[(1S,3R)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 138595501) is 2-methoxyethyl 4-[[(1S,3R)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for 2-methoxyethyl 4-[[(1S,3R)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for 2-methoxyethyl 4-[[(1S,3R)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is COCCOC(=O)c1cnc2[nH]ccc2c1N[C@H]1CCC[C@H](CCC#N)C1.
What is the InChIKey of 2-methoxyethyl 4-[[(1S,3R)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is ZLJGDOFLMDGAKL-CABCVRRESA-N. The full InChI is InChI=1S/C20H26N4O3/c1-26-10-11-27-20(25)17-13-23-19-16(7-9-22-19)18(17)24-15-6-2-4-14(12-15)5-3-8-21/h7,9,13-15H,2-6,10-12H2,1H3,(H2,22,23,24)/t14-,15+/m1/s1.
What are the key properties of 2-methoxyethyl 4-[[(1S,3R)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
2-methoxyethyl 4-[[(1S,3R)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 370.45 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-[[(1S,3R)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 138595501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).