ethyl 1-(4-cyano-2-ethyl-3-methylpyrido[1,2-a]benzimidazol-1-yl)piperidine-4-carboxylate

C23H26N4O2 — CID 3747471

IUPACethyl 1-(4-cyano-2-ethyl-3-methylpyrido[1,2-a]benzimidazol-1-yl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2c(CC)c(C)c(C#N)c3nc4ccccc4n23)CC1
InChIInChI=1S/C23H26N4O2/c1-4-17-15(3)18(14-24)21-25-19-8-6-7-9-20(19)27(21)22(17)26-12-10-16(11-13-26)23(28)29-5-2/h6-9,16H,4-5,10-13H2,1-3H3
InChIKeyXSYCPEWWFWMJAY-UHFFFAOYSA-N
MW390.49 g/mol
LogP4.01
Rot. Bonds4

About ethyl 1-(4-cyano-2-ethyl-3-methylpyrido[1,2-a]benzimidazol-1-yl)piperidine-4-carboxylate

ethyl 1-(4-cyano-2-ethyl-3-methylpyrido[1,2-a]benzimidazol-1-yl)piperidine-4-carboxylate (PubChem CID 3747471) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is ethyl 1-(4-cyano-2-ethyl-3-methylpyrido[1,2-a]benzimidazol-1-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-cyano-2-ethyl-3-methylpyrido[1,2-a]benzimidazol-1-yl)piperidine-4-carboxylate
PubChem CID3747471
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Nameethyl 1-(4-cyano-2-ethyl-3-methylpyrido[1,2-a]benzimidazol-1-yl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2c(CC)c(C)c(C#N)c3nc4ccccc4n23)CC1
InChIInChI=1S/C23H26N4O2/c1-4-17-15(3)18(14-24)21-25-19-8-6-7-9-20(19)27(21)22(17)26-12-10-16(11-13-26)23(28)29-5-2/h6-9,16H,4-5,10-13H2,1-3H3
InChIKeyXSYCPEWWFWMJAY-UHFFFAOYSA-N
XLogP4.01
TPSA70.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-cyano-2-ethyl-3-methylpyrido[1,2-a]benzimidazol-1-yl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(4-cyano-2-ethyl-3-methylpyrido[1,2-a]benzimidazol-1-yl)piperidine-4-carboxylate (CID 3747471) is ethyl 1-(4-cyano-2-ethyl-3-methylpyrido[1,2-a]benzimidazol-1-yl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-cyano-2-ethyl-3-methylpyrido[1,2-a]benzimidazol-1-yl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(4-cyano-2-ethyl-3-methylpyrido[1,2-a]benzimidazol-1-yl)piperidine-4-carboxylate is CCOC(=O)C1CCN(c2c(CC)c(C)c(C#N)c3nc4ccccc4n23)CC1.
What is the InChIKey of ethyl 1-(4-cyano-2-ethyl-3-methylpyrido[1,2-a]benzimidazol-1-yl)piperidine-4-carboxylate?
The InChIKey is XSYCPEWWFWMJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-4-17-15(3)18(14-24)21-25-19-8-6-7-9-20(19)27(21)22(17)26-12-10-16(11-13-26)23(28)29-5-2/h6-9,16H,4-5,10-13H2,1-3H3.
What are the key properties of ethyl 1-(4-cyano-2-ethyl-3-methylpyrido[1,2-a]benzimidazol-1-yl)piperidine-4-carboxylate?
ethyl 1-(4-cyano-2-ethyl-3-methylpyrido[1,2-a]benzimidazol-1-yl)piperidine-4-carboxylate has a molecular weight of 390.49 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-cyano-2-ethyl-3-methylpyrido[1,2-a]benzimidazol-1-yl)piperidine-4-carboxylate is sourced from PubChem (CID 3747471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).