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

C43H62N6O4 — CID 126480592

IUPAC2-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]-5-(2-pyrrolidin-1-ylethyl)benzoic acid
SMILESO=C(O)c1cc(CCN2CCCC2)ccc1Nc1cc(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)36-8-9-37(42(51)49-29-16-34(17-30-49)12-25-46-20-3-4-21-46)40(32-36)44-39-10-7-35(31-38(39)43(52)53)13-26-47-22-5-6-23-47/h7-10,31-34,44H,1-6,11-30H2,(H,52,53)
InChIKeyMNLPJRQBXIXPRQ-UHFFFAOYSA-N
MW727.01 g/mol
LogP6.44
Rot. Bonds14

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

2-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]-5-(2-pyrrolidin-1-ylethyl)benzoic acid (PubChem CID 126480592) 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]-5-(2-pyrrolidin-1-ylethyl)benzoic acid.

Molecular Properties

Compound Name2-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]-5-(2-pyrrolidin-1-ylethyl)benzoic acid
PubChem CID126480592
Molecular FormulaC43H62N6O4
Molecular Weight727.01 g/mol
Exact Mass726.48
IUPAC Name2-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]-5-(2-pyrrolidin-1-ylethyl)benzoic acid
SMILESO=C(O)c1cc(CCN2CCCC2)ccc1Nc1cc(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)36-8-9-37(42(51)49-29-16-34(17-30-49)12-25-46-20-3-4-21-46)40(32-36)44-39-10-7-35(31-38(39)43(52)53)13-26-47-22-5-6-23-47/h7-10,31-34,44H,1-6,11-30H2,(H,52,53)
InChIKeyMNLPJRQBXIXPRQ-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-[(3-Methylbenzoyl)amino]-2-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
CID 16033131
Tert-butyl 4-((2,5-bis(4-(pyrrolidin-1-yl)piperidine-1-carbonyl)phenyl)amino)benzoate
CID 126480583
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
2-((2,5-Bis(4-(2-(pyrrolidin-1-yl)ethyl)piperidine-1-carbonyl)phenyl)amino)-4-(2-(pyrrolidin-1-yl)ethyl)benzoic acid
CID 126480577
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
4-((2,5-Bis(4-(2-(piperidin-1-yl)ethyl)piperazine-1-carbonyl)phenyl)amino)benzoic acid
CID 126480579
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
[3-[4-(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 126480596
4-((2,5-Bis(4-(2-(pyrrolidin-1-yl)ethyl)piperidine-1-carbonyl)phenyl)amino)benzoic acid
CID 126480600
5-[(3-Methylbenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060894

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]-5-(2-pyrrolidin-1-ylethyl)benzoic acid?
The IUPAC name of 2-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]-5-(2-pyrrolidin-1-ylethyl)benzoic acid (CID 126480592) is 2-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]-5-(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]-5-(2-pyrrolidin-1-ylethyl)benzoic acid?
The canonical SMILES for 2-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]-5-(2-pyrrolidin-1-ylethyl)benzoic acid is O=C(O)c1cc(CCN2CCCC2)ccc1Nc1cc(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]-5-(2-pyrrolidin-1-ylethyl)benzoic acid?
The InChIKey is MNLPJRQBXIXPRQ-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)36-8-9-37(42(51)49-29-16-34(17-30-49)12-25-46-20-3-4-21-46)40(32-36)44-39-10-7-35(31-38(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]-5-(2-pyrrolidin-1-ylethyl)benzoic acid?
2-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]-5-(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]-5-(2-pyrrolidin-1-ylethyl)benzoic acid is sourced from PubChem (CID 126480592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).