N-[5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]-2-(4-pyridin-2-ylpiperazin-1-yl)phenyl]furan-2-carboxamide

C28H32N6O4 — CID 71234008

IUPACN-[5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]-2-(4-pyridin-2-ylpiperazin-1-yl)phenyl]furan-2-carboxamide
SMILESO=C(NCCCN1CCCC1=O)c1ccc(N2CCN(c3ccccn3)CC2)c(NC(=O)c2ccco2)c1
InChIInChI=1S/C28H32N6O4/c35-26-8-3-13-34(26)14-5-12-30-27(36)21-9-10-23(22(20-21)31-28(37)24-6-4-19-38-24)32-15-17-33(18-16-32)25-7-1-2-11-29-25/h1-2,4,6-7,9-11,19-20H,3,5,8,12-18H2,(H,30,36)(H,31,37)
InChIKeyIQMJEXHTDOYZEW-UHFFFAOYSA-N
MW516.60 g/mol
LogP3.00
Rot. Bonds9

About N-[5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]-2-(4-pyridin-2-ylpiperazin-1-yl)phenyl]furan-2-carboxamide

N-[5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]-2-(4-pyridin-2-ylpiperazin-1-yl)phenyl]furan-2-carboxamide (PubChem CID 71234008) has the molecular formula C28H32N6O4 and a molecular weight of 516.60 g/mol. Its IUPAC name is N-[5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]-2-(4-pyridin-2-ylpiperazin-1-yl)phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]-2-(4-pyridin-2-ylpiperazin-1-yl)phenyl]furan-2-carboxamide
PubChem CID71234008
Molecular FormulaC28H32N6O4
Molecular Weight516.60 g/mol
Exact Mass516.25
IUPAC NameN-[5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]-2-(4-pyridin-2-ylpiperazin-1-yl)phenyl]furan-2-carboxamide
SMILESO=C(NCCCN1CCCC1=O)c1ccc(N2CCN(c3ccccn3)CC2)c(NC(=O)c2ccco2)c1
InChIInChI=1S/C28H32N6O4/c35-26-8-3-13-34(26)14-5-12-30-27(36)21-9-10-23(22(20-21)31-28(37)24-6-4-19-38-24)32-15-17-33(18-16-32)25-7-1-2-11-29-25/h1-2,4,6-7,9-11,19-20H,3,5,8,12-18H2,(H,30,36)(H,31,37)
InChIKeyIQMJEXHTDOYZEW-UHFFFAOYSA-N
XLogP3.00
TPSA111.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N-[5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]-2-(4-pyridin-2-ylpiperazin-1-yl)phenyl]furan-2-carboxamide?
The IUPAC name of N-[5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]-2-(4-pyridin-2-ylpiperazin-1-yl)phenyl]furan-2-carboxamide (CID 71234008) is N-[5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]-2-(4-pyridin-2-ylpiperazin-1-yl)phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]-2-(4-pyridin-2-ylpiperazin-1-yl)phenyl]furan-2-carboxamide?
The canonical SMILES for N-[5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]-2-(4-pyridin-2-ylpiperazin-1-yl)phenyl]furan-2-carboxamide is O=C(NCCCN1CCCC1=O)c1ccc(N2CCN(c3ccccn3)CC2)c(NC(=O)c2ccco2)c1.
What is the InChIKey of N-[5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]-2-(4-pyridin-2-ylpiperazin-1-yl)phenyl]furan-2-carboxamide?
The InChIKey is IQMJEXHTDOYZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O4/c35-26-8-3-13-34(26)14-5-12-30-27(36)21-9-10-23(22(20-21)31-28(37)24-6-4-19-38-24)32-15-17-33(18-16-32)25-7-1-2-11-29-25/h1-2,4,6-7,9-11,19-20H,3,5,8,12-18H2,(H,30,36)(H,31,37).
What are the key properties of N-[5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]-2-(4-pyridin-2-ylpiperazin-1-yl)phenyl]furan-2-carboxamide?
N-[5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]-2-(4-pyridin-2-ylpiperazin-1-yl)phenyl]furan-2-carboxamide has a molecular weight of 516.60 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]-2-(4-pyridin-2-ylpiperazin-1-yl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 71234008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).