4-[4-[5-[(4-methoxycarbonylphenyl)carbamoyl]-2-pyridinyl]piperazin-1-yl]benzoic acid

C25H24N4O5 — CID 59318132

IUPAC4-[4-[5-[(4-methoxycarbonylphenyl)carbamoyl]-2-pyridinyl]piperazin-1-yl]benzoic acid
SMILESCOC(=O)c1ccc(NC(=O)c2ccc(N3CCN(c4ccc(C(=O)O)cc4)CC3)nc2)cc1
InChIInChI=1S/C25H24N4O5/c1-34-25(33)18-2-7-20(8-3-18)27-23(30)19-6-11-22(26-16-19)29-14-12-28(13-15-29)21-9-4-17(5-10-21)24(31)32/h2-11,16H,12-15H2,1H3,(H,27,30)(H,31,32)
InChIKeyKYRMHZLEXSYUGV-UHFFFAOYSA-N
MW460.49 g/mol
LogP3.15
Rot. Bonds6

About 4-[4-[5-[(4-methoxycarbonylphenyl)carbamoyl]-2-pyridinyl]piperazin-1-yl]benzoic acid

4-[4-[5-[(4-methoxycarbonylphenyl)carbamoyl]-2-pyridinyl]piperazin-1-yl]benzoic acid (PubChem CID 59318132) has the molecular formula C25H24N4O5 and a molecular weight of 460.49 g/mol. Its IUPAC name is 4-[4-[5-[(4-methoxycarbonylphenyl)carbamoyl]-2-pyridinyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[5-[(4-methoxycarbonylphenyl)carbamoyl]-2-pyridinyl]piperazin-1-yl]benzoic acid
PubChem CID59318132
Molecular FormulaC25H24N4O5
Molecular Weight460.49 g/mol
Exact Mass460.17
IUPAC Name4-[4-[5-[(4-methoxycarbonylphenyl)carbamoyl]-2-pyridinyl]piperazin-1-yl]benzoic acid
SMILESCOC(=O)c1ccc(NC(=O)c2ccc(N3CCN(c4ccc(C(=O)O)cc4)CC3)nc2)cc1
InChIInChI=1S/C25H24N4O5/c1-34-25(33)18-2-7-20(8-3-18)27-23(30)19-6-11-22(26-16-19)29-14-12-28(13-15-29)21-9-4-17(5-10-21)24(31)32/h2-11,16H,12-15H2,1H3,(H,27,30)(H,31,32)
InChIKeyKYRMHZLEXSYUGV-UHFFFAOYSA-N
XLogP3.15
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[(4-methoxycarbonylphenyl)carbamoyl]-2-pyridinyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 4-[4-[5-[(4-methoxycarbonylphenyl)carbamoyl]-2-pyridinyl]piperazin-1-yl]benzoic acid (CID 59318132) is 4-[4-[5-[(4-methoxycarbonylphenyl)carbamoyl]-2-pyridinyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[5-[(4-methoxycarbonylphenyl)carbamoyl]-2-pyridinyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[5-[(4-methoxycarbonylphenyl)carbamoyl]-2-pyridinyl]piperazin-1-yl]benzoic acid is COC(=O)c1ccc(NC(=O)c2ccc(N3CCN(c4ccc(C(=O)O)cc4)CC3)nc2)cc1.
What is the InChIKey of 4-[4-[5-[(4-methoxycarbonylphenyl)carbamoyl]-2-pyridinyl]piperazin-1-yl]benzoic acid?
The InChIKey is KYRMHZLEXSYUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5/c1-34-25(33)18-2-7-20(8-3-18)27-23(30)19-6-11-22(26-16-19)29-14-12-28(13-15-29)21-9-4-17(5-10-21)24(31)32/h2-11,16H,12-15H2,1H3,(H,27,30)(H,31,32).
What are the key properties of 4-[4-[5-[(4-methoxycarbonylphenyl)carbamoyl]-2-pyridinyl]piperazin-1-yl]benzoic acid?
4-[4-[5-[(4-methoxycarbonylphenyl)carbamoyl]-2-pyridinyl]piperazin-1-yl]benzoic acid has a molecular weight of 460.49 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[(4-methoxycarbonylphenyl)carbamoyl]-2-pyridinyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 59318132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).