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

C43H62N6O4 — CID 126480577

IUPAC2-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]-4-(2-pyrrolidin-1-ylethyl)benzoic acid
SMILESO=C(O)c1ccc(CCN2CCCC2)cc1Nc1cc(C(=O)N2CCC(CCN3CCCC3)CC2)ccc1C(=O)N1CCC(CCN2CCCC2)CC1
InChIInChI=1S/C43H62N6O4/c50-41(48-27-14-33(15-28-48)11-24-45-18-1-2-19-45)36-8-10-37(42(51)49-29-16-34(17-30-49)12-25-46-20-3-4-21-46)40(32-36)44-39-31-35(7-9-38(39)43(52)53)13-26-47-22-5-6-23-47/h7-10,31-34,44H,1-6,11-30H2,(H,52,53)
InChIKeyFYZXIAVYZIEYPH-UHFFFAOYSA-N
MW727.01 g/mol
LogP6.44
Rot. Bonds14

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

2-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]-4-(2-pyrrolidin-1-ylethyl)benzoic acid (PubChem CID 126480577) has the molecular formula C43H62N6O4 and a molecular weight of 727.01 g/mol. Its IUPAC name is 2-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]-4-(2-pyrrolidin-1-ylethyl)benzoic acid.

Molecular Properties

Compound Name2-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]-4-(2-pyrrolidin-1-ylethyl)benzoic acid
PubChem CID126480577
Molecular FormulaC43H62N6O4
Molecular Weight727.01 g/mol
Exact Mass726.48
IUPAC Name2-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]-4-(2-pyrrolidin-1-ylethyl)benzoic acid
SMILESO=C(O)c1ccc(CCN2CCCC2)cc1Nc1cc(C(=O)N2CCC(CCN3CCCC3)CC2)ccc1C(=O)N1CCC(CCN2CCCC2)CC1
InChIInChI=1S/C43H62N6O4/c50-41(48-27-14-33(15-28-48)11-24-45-18-1-2-19-45)36-8-10-37(42(51)49-29-16-34(17-30-49)12-25-46-20-3-4-21-46)40(32-36)44-39-31-35(7-9-38(39)43(52)53)13-26-47-22-5-6-23-47/h7-10,31-34,44H,1-6,11-30H2,(H,52,53)
InChIKeyFYZXIAVYZIEYPH-UHFFFAOYSA-N
XLogP6.44
TPSA99.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.01
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-(Benzoylamino)-2-(1,4'-bipiperidin-1'-yl)benzoic acid
CID 16033133
4-[2-[[Cyclohexyl-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid
CID 10812749
2-[[(5-Oxo-1-phenylpyrrolidin-3-yl)carbonyl]amino]benzoic acid
CID 38304
2-(4-Carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(4-methylbenzoyl)amino]benzoic acid
CID 50807408
4-((2,5-Bis(4-(pyrrolidin-1-yl)piperidine-1-carbonyl)phenyl)amino)benzoic acid
CID 126480589
[3-[3-(2-Pyrrolidin-1-ylethyl)anilino]-4-[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
CID 126480594
4-[2-(4-Carboxy-3-fluorophenyl)-3-piperidin-4-ylidenebutyl]-2-(4-propan-2-ylidenepiperidin-1-yl)benzoic acid
CID 167273761
Tert-butyl 2-((2,5-bis(4-(2-(pyrrolidin-1-yl)ethyl)piperidine-1-carbonyl)phenyl)amino)-4-(2-(pyrrolidin-1-yl)ethyl)benzoate
CID 126480578
Tert-butyl 4-((2,5-bis(4-(2-(pyrrolidin-1-yl)ethyl)piperidine-1-carbonyl)phenyl)amino)benzoate
CID 126480581
Tert-butyl 2-((2,5-bis(4-(2-(pyrrolidin-1-yl)ethyl)piperidine-1-carbonyl)phenyl)amino)-5-(2-(pyrrolidin-1-yl)ethyl)benzoate
CID 126480582
2-((2,5-Bis(4-(2-(pyrrolidin-1-yl)ethyl)piperidine-1-carbonyl)phenyl)amino)-5-(pyrrolidin-1-ylmethoxy)benzoic acid
CID 126480584
2-((2,5-Bis(4-(2-(pyrrolidin-1-yl)ethyl)piperidine-1-carbonyl)phenyl)amino)-5-(2-(pyrrolidin-1-yl)ethyl)benzoic acid
CID 126480592

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]-4-(2-pyrrolidin-1-ylethyl)benzoic acid?
The IUPAC name of 2-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]-4-(2-pyrrolidin-1-ylethyl)benzoic acid (CID 126480577) is 2-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]-4-(2-pyrrolidin-1-ylethyl)benzoic acid.
What is the SMILES notation for 2-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]-4-(2-pyrrolidin-1-ylethyl)benzoic acid?
The canonical SMILES for 2-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]-4-(2-pyrrolidin-1-ylethyl)benzoic acid is O=C(O)c1ccc(CCN2CCCC2)cc1Nc1cc(C(=O)N2CCC(CCN3CCCC3)CC2)ccc1C(=O)N1CCC(CCN2CCCC2)CC1.
What is the InChIKey of 2-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]-4-(2-pyrrolidin-1-ylethyl)benzoic acid?
The InChIKey is FYZXIAVYZIEYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H62N6O4/c50-41(48-27-14-33(15-28-48)11-24-45-18-1-2-19-45)36-8-10-37(42(51)49-29-16-34(17-30-49)12-25-46-20-3-4-21-46)40(32-36)44-39-31-35(7-9-38(39)43(52)53)13-26-47-22-5-6-23-47/h7-10,31-34,44H,1-6,11-30H2,(H,52,53).
What are the key properties of 2-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]-4-(2-pyrrolidin-1-ylethyl)benzoic acid?
2-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]-4-(2-pyrrolidin-1-ylethyl)benzoic acid has a molecular weight of 727.01 g/mol, XLogP of 6.44, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]-4-(2-pyrrolidin-1-ylethyl)benzoic acid is sourced from PubChem (CID 126480577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).