ethyl 5-carbamoyl-2-(2-cyclohexylethyl)-6-propyl-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate

C33H40N4O4 — CID 24999909

IUPACethyl 5-carbamoyl-2-(2-cyclohexylethyl)-6-propyl-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate
SMILESCCCc1nc(CCC2CCCCC2)c(C(=O)OCC)c(-c2ccc(C(=O)NCc3cccnc3)cc2)c1C(N)=O
InChIInChI=1S/C33H40N4O4/c1-3-9-26-29(31(34)38)28(24-14-16-25(17-15-24)32(39)36-21-23-12-8-19-35-20-23)30(33(40)41-4-2)27(37-26)18-13-22-10-6-5-7-11-22/h8,12,14-17,19-20,22H,3-7,9-11,13,18,21H2,1-2H3,(H2,34,38)(H,36,39)
InChIKeyIODGHDLDIXRAKT-UHFFFAOYSA-N
MW556.71 g/mol
LogP5.81
Rot. Bonds12

About ethyl 5-carbamoyl-2-(2-cyclohexylethyl)-6-propyl-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate

ethyl 5-carbamoyl-2-(2-cyclohexylethyl)-6-propyl-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate (PubChem CID 24999909) has the molecular formula C33H40N4O4 and a molecular weight of 556.71 g/mol. Its IUPAC name is ethyl 5-carbamoyl-2-(2-cyclohexylethyl)-6-propyl-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-carbamoyl-2-(2-cyclohexylethyl)-6-propyl-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate
PubChem CID24999909
Molecular FormulaC33H40N4O4
Molecular Weight556.71 g/mol
Exact Mass556.30
IUPAC Nameethyl 5-carbamoyl-2-(2-cyclohexylethyl)-6-propyl-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate
SMILESCCCc1nc(CCC2CCCCC2)c(C(=O)OCC)c(-c2ccc(C(=O)NCc3cccnc3)cc2)c1C(N)=O
InChIInChI=1S/C33H40N4O4/c1-3-9-26-29(31(34)38)28(24-14-16-25(17-15-24)32(39)36-21-23-12-8-19-35-20-23)30(33(40)41-4-2)27(37-26)18-13-22-10-6-5-7-11-22/h8,12,14-17,19-20,22H,3-7,9-11,13,18,21H2,1-2H3,(H2,34,38)(H,36,39)
InChIKeyIODGHDLDIXRAKT-UHFFFAOYSA-N
XLogP5.81
TPSA124.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.71
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-carbamoyl-2-(2-cyclohexylethyl)-6-propyl-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-carbamoyl-2-(2-cyclohexylethyl)-6-propyl-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate (CID 24999909) is ethyl 5-carbamoyl-2-(2-cyclohexylethyl)-6-propyl-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-carbamoyl-2-(2-cyclohexylethyl)-6-propyl-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-carbamoyl-2-(2-cyclohexylethyl)-6-propyl-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate is CCCc1nc(CCC2CCCCC2)c(C(=O)OCC)c(-c2ccc(C(=O)NCc3cccnc3)cc2)c1C(N)=O.
What is the InChIKey of ethyl 5-carbamoyl-2-(2-cyclohexylethyl)-6-propyl-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate?
The InChIKey is IODGHDLDIXRAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O4/c1-3-9-26-29(31(34)38)28(24-14-16-25(17-15-24)32(39)36-21-23-12-8-19-35-20-23)30(33(40)41-4-2)27(37-26)18-13-22-10-6-5-7-11-22/h8,12,14-17,19-20,22H,3-7,9-11,13,18,21H2,1-2H3,(H2,34,38)(H,36,39).
What are the key properties of ethyl 5-carbamoyl-2-(2-cyclohexylethyl)-6-propyl-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate?
ethyl 5-carbamoyl-2-(2-cyclohexylethyl)-6-propyl-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate has a molecular weight of 556.71 g/mol, XLogP of 5.81, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-carbamoyl-2-(2-cyclohexylethyl)-6-propyl-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate is sourced from PubChem (CID 24999909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).