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

C42H60N6O5 — CID 126480584

IUPAC2-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]-5-(pyrrolidin-1-ylmethoxy)benzoic acid
SMILESO=C(O)c1cc(OCN2CCCC2)ccc1Nc1cc(C(=O)N2CCC(CCN3CCCC3)CC2)ccc1C(=O)N1CCC(CCN2CCCC2)CC1
InChIInChI=1S/C42H60N6O5/c49-40(47-25-13-32(14-26-47)11-23-44-17-1-2-18-44)34-7-9-36(41(50)48-27-15-33(16-28-48)12-24-45-19-3-4-20-45)39(29-34)43-38-10-8-35(30-37(38)42(51)52)53-31-46-21-5-6-22-46/h7-10,29-30,32-33,43H,1-6,11-28,31H2,(H,51,52)
InChIKeyZKAPTZUXASXLDR-UHFFFAOYSA-N
MW728.98 g/mol
LogP6.24
Rot. Bonds14

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

2-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]-5-(pyrrolidin-1-ylmethoxy)benzoic acid (PubChem CID 126480584) has the molecular formula C42H60N6O5 and a molecular weight of 728.98 g/mol. Its IUPAC name is 2-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]-5-(pyrrolidin-1-ylmethoxy)benzoic acid.

Molecular Properties

Compound Name2-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]-5-(pyrrolidin-1-ylmethoxy)benzoic acid
PubChem CID126480584
Molecular FormulaC42H60N6O5
Molecular Weight728.98 g/mol
Exact Mass728.46
IUPAC Name2-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]-5-(pyrrolidin-1-ylmethoxy)benzoic acid
SMILESO=C(O)c1cc(OCN2CCCC2)ccc1Nc1cc(C(=O)N2CCC(CCN3CCCC3)CC2)ccc1C(=O)N1CCC(CCN2CCCC2)CC1
InChIInChI=1S/C42H60N6O5/c49-40(47-25-13-32(14-26-47)11-23-44-17-1-2-18-44)34-7-9-36(41(50)48-27-15-33(16-28-48)12-24-45-19-3-4-20-45)39(29-34)43-38-10-8-35(30-37(38)42(51)52)53-31-46-21-5-6-22-46/h7-10,29-30,32-33,43H,1-6,11-28,31H2,(H,51,52)
InChIKeyZKAPTZUXASXLDR-UHFFFAOYSA-N
XLogP6.24
TPSA108.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.98
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_acid_G(1)', 'substructure': 'N/A'}

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Related Compounds

[4-[4-(2-Pyrrolidin-1-ylethyl)piperidine-1-carbonyl]-3-[4-(pyrrolidin-1-ylmethoxy)anilino]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
CID 126480597
[4-[(4R)-4-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-pyridine-1-carbonyl]-3-[4-(pyrrolidin-1-ylmethoxy)anilino]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
CID 126970784
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
Tert-butyl 2-((2,5-bis(4-(2-(pyrrolidin-1-yl)ethyl)piperidine-1-carbonyl)phenyl)amino)-5-(pyrrolidin-1-ylmethoxy)benzoate
CID 126480593
Methyl 5-methoxy-2-[[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]amino]benzoate
CID 56074874
Methyl 5-methoxy-2-[[1-[4-(trifluoromethyl)benzoyl]piperidine-4-carbonyl]amino]benzoate
CID 56077450
4-[2-[[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-5-methoxybenzoyl]amino]ethyl]benzoic acid
CID 12919532
2-[[4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]benzoyl]amino]-5-methoxybenzoic acid
CID 69696054
2-[[4-[[(3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]benzoyl]amino]-5-methoxybenzoic acid;hydrochloride
CID 69696057
5-methoxy-2-[[3-(2-oxopyrrolidin-1-yl)benzoyl]amino]-N-(1-propan-2-ylpiperidin-4-yl)benzamide
CID 137547480
5-methoxy-2-[[3-(2-oxopyrrolidin-1-yl)benzoyl]amino]-N-(1-propylpiperidin-4-yl)benzamide
CID 137547612

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]-5-(pyrrolidin-1-ylmethoxy)benzoic acid?
The IUPAC name of 2-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]-5-(pyrrolidin-1-ylmethoxy)benzoic acid (CID 126480584) is 2-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]-5-(pyrrolidin-1-ylmethoxy)benzoic acid.
What is the SMILES notation for 2-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]-5-(pyrrolidin-1-ylmethoxy)benzoic acid?
The canonical SMILES for 2-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]-5-(pyrrolidin-1-ylmethoxy)benzoic acid is O=C(O)c1cc(OCN2CCCC2)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-(pyrrolidin-1-ylmethoxy)benzoic acid?
The InChIKey is ZKAPTZUXASXLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H60N6O5/c49-40(47-25-13-32(14-26-47)11-23-44-17-1-2-18-44)34-7-9-36(41(50)48-27-15-33(16-28-48)12-24-45-19-3-4-20-45)39(29-34)43-38-10-8-35(30-37(38)42(51)52)53-31-46-21-5-6-22-46/h7-10,29-30,32-33,43H,1-6,11-28,31H2,(H,51,52).
What are the key properties of 2-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]-5-(pyrrolidin-1-ylmethoxy)benzoic acid?
2-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]-5-(pyrrolidin-1-ylmethoxy)benzoic acid has a molecular weight of 728.98 g/mol, XLogP of 6.24, 14 rotatable bonds, 2 hydrogen bond donors, and 8 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-(pyrrolidin-1-ylmethoxy)benzoic acid is sourced from PubChem (CID 126480584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).