N-[2-(cyclohexylamino)-1-(2,5-dimethoxyphenyl)-2-oxoethyl]-N-(furan-2-ylmethyl)pyridine-2-carboxamide

C27H31N3O5 — CID 3206006

IUPACN-[2-(cyclohexylamino)-1-(2,5-dimethoxyphenyl)-2-oxoethyl]-N-(furan-2-ylmethyl)pyridine-2-carboxamide
SMILESCOc1ccc(OC)c(C(C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)c2ccccn2)c1
InChIInChI=1S/C27H31N3O5/c1-33-20-13-14-24(34-2)22(17-20)25(26(31)29-19-9-4-3-5-10-19)30(18-21-11-8-16-35-21)27(32)23-12-6-7-15-28-23/h6-8,11-17,19,25H,3-5,9-10,18H2,1-2H3,(H,29,31)
InChIKeyNRTGVLZLXDKIFN-UHFFFAOYSA-N
MW477.56 g/mol
LogP4.52
Rot. Bonds9

About N-[2-(cyclohexylamino)-1-(2,5-dimethoxyphenyl)-2-oxoethyl]-N-(furan-2-ylmethyl)pyridine-2-carboxamide

N-[2-(cyclohexylamino)-1-(2,5-dimethoxyphenyl)-2-oxoethyl]-N-(furan-2-ylmethyl)pyridine-2-carboxamide (PubChem CID 3206006) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is N-[2-(cyclohexylamino)-1-(2,5-dimethoxyphenyl)-2-oxoethyl]-N-(furan-2-ylmethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexylamino)-1-(2,5-dimethoxyphenyl)-2-oxoethyl]-N-(furan-2-ylmethyl)pyridine-2-carboxamide
PubChem CID3206006
Molecular FormulaC27H31N3O5
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC NameN-[2-(cyclohexylamino)-1-(2,5-dimethoxyphenyl)-2-oxoethyl]-N-(furan-2-ylmethyl)pyridine-2-carboxamide
SMILESCOc1ccc(OC)c(C(C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)c2ccccn2)c1
InChIInChI=1S/C27H31N3O5/c1-33-20-13-14-24(34-2)22(17-20)25(26(31)29-19-9-4-3-5-10-19)30(18-21-11-8-16-35-21)27(32)23-12-6-7-15-28-23/h6-8,11-17,19,25H,3-5,9-10,18H2,1-2H3,(H,29,31)
InChIKeyNRTGVLZLXDKIFN-UHFFFAOYSA-N
XLogP4.52
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexylamino)-1-(2,5-dimethoxyphenyl)-2-oxoethyl]-N-(furan-2-ylmethyl)pyridine-2-carboxamide?
The IUPAC name of N-[2-(cyclohexylamino)-1-(2,5-dimethoxyphenyl)-2-oxoethyl]-N-(furan-2-ylmethyl)pyridine-2-carboxamide (CID 3206006) is N-[2-(cyclohexylamino)-1-(2,5-dimethoxyphenyl)-2-oxoethyl]-N-(furan-2-ylmethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-(cyclohexylamino)-1-(2,5-dimethoxyphenyl)-2-oxoethyl]-N-(furan-2-ylmethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[2-(cyclohexylamino)-1-(2,5-dimethoxyphenyl)-2-oxoethyl]-N-(furan-2-ylmethyl)pyridine-2-carboxamide is COc1ccc(OC)c(C(C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)c2ccccn2)c1.
What is the InChIKey of N-[2-(cyclohexylamino)-1-(2,5-dimethoxyphenyl)-2-oxoethyl]-N-(furan-2-ylmethyl)pyridine-2-carboxamide?
The InChIKey is NRTGVLZLXDKIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5/c1-33-20-13-14-24(34-2)22(17-20)25(26(31)29-19-9-4-3-5-10-19)30(18-21-11-8-16-35-21)27(32)23-12-6-7-15-28-23/h6-8,11-17,19,25H,3-5,9-10,18H2,1-2H3,(H,29,31).
What are the key properties of N-[2-(cyclohexylamino)-1-(2,5-dimethoxyphenyl)-2-oxoethyl]-N-(furan-2-ylmethyl)pyridine-2-carboxamide?
N-[2-(cyclohexylamino)-1-(2,5-dimethoxyphenyl)-2-oxoethyl]-N-(furan-2-ylmethyl)pyridine-2-carboxamide has a molecular weight of 477.56 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexylamino)-1-(2,5-dimethoxyphenyl)-2-oxoethyl]-N-(furan-2-ylmethyl)pyridine-2-carboxamide is sourced from PubChem (CID 3206006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).