4-[2,5-bis(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]benzoic acid

C33H43N5O4 — CID 126480589

IUPAC4-[2,5-bis(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]benzoic acid
SMILESO=C(O)c1ccc(Nc2cc(C(=O)N3CCC(N4CCCC4)CC3)ccc2C(=O)N2CCC(N3CCCC3)CC2)cc1
InChIInChI=1S/C33H43N5O4/c39-31(37-19-11-27(12-20-37)35-15-1-2-16-35)25-7-10-29(30(23-25)34-26-8-5-24(6-9-26)33(41)42)32(40)38-21-13-28(14-22-38)36-17-3-4-18-36/h5-10,23,27-28,34H,1-4,11-22H2,(H,41,42)
InChIKeyBXBUKVWGIFGSLD-UHFFFAOYSA-N
MW573.74 g/mol
LogP4.53
Rot. Bonds7

About 4-[2,5-bis(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]benzoic acid

4-[2,5-bis(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]benzoic acid (PubChem CID 126480589) has the molecular formula C33H43N5O4 and a molecular weight of 573.74 g/mol. Its IUPAC name is 4-[2,5-bis(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]benzoic acid.

Molecular Properties

Compound Name4-[2,5-bis(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]benzoic acid
PubChem CID126480589
Molecular FormulaC33H43N5O4
Molecular Weight573.74 g/mol
Exact Mass573.33
IUPAC Name4-[2,5-bis(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]benzoic acid
SMILESO=C(O)c1ccc(Nc2cc(C(=O)N3CCC(N4CCCC4)CC3)ccc2C(=O)N2CCC(N3CCCC3)CC2)cc1
InChIInChI=1S/C33H43N5O4/c39-31(37-19-11-27(12-20-37)35-15-1-2-16-35)25-7-10-29(30(23-25)34-26-8-5-24(6-9-26)33(41)42)32(40)38-21-13-28(14-22-38)36-17-3-4-18-36/h5-10,23,27-28,34H,1-4,11-22H2,(H,41,42)
InChIKeyBXBUKVWGIFGSLD-UHFFFAOYSA-N
XLogP4.53
TPSA96.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.74
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2,5-bis(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]benzoic acid?
The IUPAC name of 4-[2,5-bis(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]benzoic acid (CID 126480589) is 4-[2,5-bis(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]benzoic acid.
What is the SMILES notation for 4-[2,5-bis(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]benzoic acid?
The canonical SMILES for 4-[2,5-bis(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]benzoic acid is O=C(O)c1ccc(Nc2cc(C(=O)N3CCC(N4CCCC4)CC3)ccc2C(=O)N2CCC(N3CCCC3)CC2)cc1.
What is the InChIKey of 4-[2,5-bis(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]benzoic acid?
The InChIKey is BXBUKVWGIFGSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N5O4/c39-31(37-19-11-27(12-20-37)35-15-1-2-16-35)25-7-10-29(30(23-25)34-26-8-5-24(6-9-26)33(41)42)32(40)38-21-13-28(14-22-38)36-17-3-4-18-36/h5-10,23,27-28,34H,1-4,11-22H2,(H,41,42).
What are the key properties of 4-[2,5-bis(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]benzoic acid?
4-[2,5-bis(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]benzoic acid has a molecular weight of 573.74 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-bis(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]benzoic acid is sourced from PubChem (CID 126480589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).