butyl 4-[3-(3-butoxycarbonylphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoate;2-[4-carboxy-3-(2,5-dimethylpyrrol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid;4-[3-(3-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[4-(3-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[4-(4-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid

C136H142N10O25 — CID 157075609

IUPACbutyl 4-[3-(3-butoxycarbonylphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoate;2-[4-carboxy-3-(2,5-dimethylpyrrol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid;4-[3-(3-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[4-(3-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[4-(4-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
SMILESCCCCOC(=O)c1cccc(C2CCCN(C(=O)c3ccc(C(=O)OCCCC)c(-n4c(C)ccc4C)c3)C2)c1.Cc1ccc(C)n1-c1cc(C(=O)N2CCC(c3ccc(C(=O)O)cc3)CC2)ccc1C(=O)O.Cc1ccc(C)n1-c1cc(C(=O)N2CCC(c3cccc(C(=O)O)c3)CC2)ccc1C(=O)O.Cc1ccc(C)n1-c1cc(C(=O)N2CCCC(c3cccc(C(=O)O)c3)C2)ccc1C(=O)O.Cc1ccc(C)n1-c1cc(C(=O)N2CCc3cc(C(=O)O)ccc3C2)ccc1C(=O)O
InChIInChI=1S/C34H42N2O5.3C26H26N2O5.C24H22N2O5/c1-5-7-19-40-33(38)28-12-9-11-26(21-28)29-13-10-18-35(23-29)32(37)27-16-17-30(34(39)41-20-8-6-2)31(22-27)36-24(3)14-15-25(36)4;1-16-8-9-17(2)28(16)23-14-19(10-11-22(23)26(32)33)24(29)27-12-4-7-21(15-27)18-5-3-6-20(13-18)25(30)31;1-16-3-4-17(2)28(16)23-15-21(9-10-22(23)26(32)33)24(29)27-13-11-19(12-14-27)18-5-7-20(8-6-18)25(30)31;1-16-6-7-17(2)28(16)23-15-20(8-9-22(23)26(32)33)24(29)27-12-10-18(11-13-27)19-4-3-5-21(14-19)25(30)31;1-14-3-4-15(2)26(14)21-12-17(7-8-20(21)24(30)31)22(27)25-10-9-16-11-18(23(28)29)5-6-19(16)13-25/h9,11-12,14-17,21-22,29H,5-8,10,13,18-20,23H2,1-4H3;3,5-6,8-11,13-14,21H,4,7,12,15H2,1-2H3,(H,30,31)(H,32,33);3-10,15,19H,11-14H2,1-2H3,(H,30,31)(H,32,33);3-9,14-15,18H,10-13H2,1-2H3,(H,30,31)(H,32,33);3-8,11-12H,9-10,13H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyACYBQCKYMVXCSW-UHFFFAOYSA-N
MW2316.68 g/mol
LogP24.25
Rot. Bonds30

About butyl 4-[3-(3-butoxycarbonylphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoate;2-[4-carboxy-3-(2,5-dimethylpyrrol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid;4-[3-(3-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[4-(3-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[4-(4-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid

butyl 4-[3-(3-butoxycarbonylphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoate;2-[4-carboxy-3-(2,5-dimethylpyrrol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid;4-[3-(3-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[4-(3-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[4-(4-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid (PubChem CID 157075609) has the molecular formula C136H142N10O25 and a molecular weight of 2316.68 g/mol. Its IUPAC name is butyl 4-[3-(3-butoxycarbonylphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoate;2-[4-carboxy-3-(2,5-dimethylpyrrol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid;4-[3-(3-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[4-(3-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[4-(4-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid.

Molecular Properties

Compound Namebutyl 4-[3-(3-butoxycarbonylphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoate;2-[4-carboxy-3-(2,5-dimethylpyrrol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid;4-[3-(3-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[4-(3-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[4-(4-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
PubChem CID157075609
Molecular FormulaC136H142N10O25
Molecular Weight2316.68 g/mol
Exact Mass2315.01
IUPAC Namebutyl 4-[3-(3-butoxycarbonylphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoate;2-[4-carboxy-3-(2,5-dimethylpyrrol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid;4-[3-(3-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[4-(3-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[4-(4-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
SMILESCCCCOC(=O)c1cccc(C2CCCN(C(=O)c3ccc(C(=O)OCCCC)c(-n4c(C)ccc4C)c3)C2)c1.Cc1ccc(C)n1-c1cc(C(=O)N2CCC(c3ccc(C(=O)O)cc3)CC2)ccc1C(=O)O.Cc1ccc(C)n1-c1cc(C(=O)N2CCC(c3cccc(C(=O)O)c3)CC2)ccc1C(=O)O.Cc1ccc(C)n1-c1cc(C(=O)N2CCCC(c3cccc(C(=O)O)c3)C2)ccc1C(=O)O.Cc1ccc(C)n1-c1cc(C(=O)N2CCc3cc(C(=O)O)ccc3C2)ccc1C(=O)O
InChIInChI=1S/C34H42N2O5.3C26H26N2O5.C24H22N2O5/c1-5-7-19-40-33(38)28-12-9-11-26(21-28)29-13-10-18-35(23-29)32(37)27-16-17-30(34(39)41-20-8-6-2)31(22-27)36-24(3)14-15-25(36)4;1-16-8-9-17(2)28(16)23-14-19(10-11-22(23)26(32)33)24(29)27-12-4-7-21(15-27)18-5-3-6-20(13-18)25(30)31;1-16-3-4-17(2)28(16)23-15-21(9-10-22(23)26(32)33)24(29)27-13-11-19(12-14-27)18-5-7-20(8-6-18)25(30)31;1-16-6-7-17(2)28(16)23-15-20(8-9-22(23)26(32)33)24(29)27-12-10-18(11-13-27)19-4-3-5-21(14-19)25(30)31;1-14-3-4-15(2)26(14)21-12-17(7-8-20(21)24(30)31)22(27)25-10-9-16-11-18(23(28)29)5-6-19(16)13-25/h9,11-12,14-17,21-22,29H,5-8,10,13,18-20,23H2,1-4H3;3,5-6,8-11,13-14,21H,4,7,12,15H2,1-2H3,(H,30,31)(H,32,33);3-10,15,19H,11-14H2,1-2H3,(H,30,31)(H,32,33);3-9,14-15,18H,10-13H2,1-2H3,(H,30,31)(H,32,33);3-8,11-12H,9-10,13H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyACYBQCKYMVXCSW-UHFFFAOYSA-N
XLogP24.25
TPSA477.20 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds30
Heavy Atoms171
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002316.68
LogP ≤ 524.25
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 4-[3-(3-butoxycarbonylphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoate;2-[4-carboxy-3-(2,5-dimethylpyrrol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid;4-[3-(3-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[4-(3-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[4-(4-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid with MolForge

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Related Compounds

4-[3-(3-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
CID 90154739
2-(2,5-dimethylpyrrol-1-yl)-4-[3-(3-methoxyphenyl)piperidine-1-carbonyl]benzoic acid
CID 90154939
2-(2,5-dimethylpyrrol-1-yl)-N-methylsulfonyl-4-(3-phenylpiperidine-1-carbonyl)benzamide
CID 118443974
2-(2-ethyl-5-methylpyrrol-1-yl)-4-[3-(2-hydroxyphenyl)piperidine-1-carbonyl]benzoic acid
CID 144620713
N-butyl-3-[1-(4-methoxybenzoyl)piperidin-3-yl]benzamide
CID 46333958
2-(2,5-dimethylpyrrol-1-yl)-N-methylsulfonyl-4-[3-[4-(methylsulfonylcarbamoyl)phenyl]piperidine-1-carbonyl]benzamide
CID 90154644
N-(benzenesulfonyl)-2-(2,5-dimethylpyrrol-1-yl)benzamide;4-[3-(3-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;N-cyclopropylsulfonyl-2-(2,5-dimethylpyrrol-1-yl)benzamide;2-(2,5-dimethylpyrrol-1-yl)-4-[3-(3-methoxyphenyl)piperidine-1-carbonyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[3-(4-methoxyphenyl)piperidine-1-carbonyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-N-methylsulfonyl-4-[3-[4-(methylsulfonylcarbamoyl)phenyl]piperidine-1-carbonyl]benzamide;2-(2,5-dimethylpyrrol-1-yl)-4-(3-phenylpiperidine-1-carbonyl)benzoic acid;1-[2-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-methylsulfonylethanone
CID 158733504
3-[(3R)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperidin-3-yl]benzoic acid
CID 97200984
N-cyclopentyl-3-[1-(4-ethylbenzoyl)piperidin-3-yl]benzamide
CID 46333971
N-cyclopentyl-3-[(3R)-1-(4-ethylbenzoyl)piperidin-3-yl]benzamide
CID 92872382
4-[(3R)-1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)piperidin-3-yl]benzoic acid
CID 97196981
(3-aminophenyl)-[(3R)-3-phenylpiperidin-1-yl]methanone
CID 155682211

Frequently Asked Questions

What is the IUPAC name of butyl 4-[3-(3-butoxycarbonylphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoate;2-[4-carboxy-3-(2,5-dimethylpyrrol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid;4-[3-(3-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[4-(3-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[4-(4-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid?
The IUPAC name of butyl 4-[3-(3-butoxycarbonylphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoate;2-[4-carboxy-3-(2,5-dimethylpyrrol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid;4-[3-(3-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[4-(3-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[4-(4-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid (CID 157075609) is butyl 4-[3-(3-butoxycarbonylphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoate;2-[4-carboxy-3-(2,5-dimethylpyrrol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid;4-[3-(3-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[4-(3-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[4-(4-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid.
What is the SMILES notation for butyl 4-[3-(3-butoxycarbonylphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoate;2-[4-carboxy-3-(2,5-dimethylpyrrol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid;4-[3-(3-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[4-(3-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[4-(4-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid?
The canonical SMILES for butyl 4-[3-(3-butoxycarbonylphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoate;2-[4-carboxy-3-(2,5-dimethylpyrrol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid;4-[3-(3-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[4-(3-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[4-(4-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid is CCCCOC(=O)c1cccc(C2CCCN(C(=O)c3ccc(C(=O)OCCCC)c(-n4c(C)ccc4C)c3)C2)c1.Cc1ccc(C)n1-c1cc(C(=O)N2CCC(c3ccc(C(=O)O)cc3)CC2)ccc1C(=O)O.Cc1ccc(C)n1-c1cc(C(=O)N2CCC(c3cccc(C(=O)O)c3)CC2)ccc1C(=O)O.Cc1ccc(C)n1-c1cc(C(=O)N2CCCC(c3cccc(C(=O)O)c3)C2)ccc1C(=O)O.Cc1ccc(C)n1-c1cc(C(=O)N2CCc3cc(C(=O)O)ccc3C2)ccc1C(=O)O.
What is the InChIKey of butyl 4-[3-(3-butoxycarbonylphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoate;2-[4-carboxy-3-(2,5-dimethylpyrrol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid;4-[3-(3-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[4-(3-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[4-(4-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid?
The InChIKey is ACYBQCKYMVXCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N2O5.3C26H26N2O5.C24H22N2O5/c1-5-7-19-40-33(38)28-12-9-11-26(21-28)29-13-10-18-35(23-29)32(37)27-16-17-30(34(39)41-20-8-6-2)31(22-27)36-24(3)14-15-25(36)4;1-16-8-9-17(2)28(16)23-14-19(10-11-22(23)26(32)33)24(29)27-12-4-7-21(15-27)18-5-3-6-20(13-18)25(30)31;1-16-3-4-17(2)28(16)23-15-21(9-10-22(23)26(32)33)24(29)27-13-11-19(12-14-27)18-5-7-20(8-6-18)25(30)31;1-16-6-7-17(2)28(16)23-15-20(8-9-22(23)26(32)33)24(29)27-12-10-18(11-13-27)19-4-3-5-21(14-19)25(30)31;1-14-3-4-15(2)26(14)21-12-17(7-8-20(21)24(30)31)22(27)25-10-9-16-11-18(23(28)29)5-6-19(16)13-25/h9,11-12,14-17,21-22,29H,5-8,10,13,18-20,23H2,1-4H3;3,5-6,8-11,13-14,21H,4,7,12,15H2,1-2H3,(H,30,31)(H,32,33);3-10,15,19H,11-14H2,1-2H3,(H,30,31)(H,32,33);3-9,14-15,18H,10-13H2,1-2H3,(H,30,31)(H,32,33);3-8,11-12H,9-10,13H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of butyl 4-[3-(3-butoxycarbonylphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoate;2-[4-carboxy-3-(2,5-dimethylpyrrol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid;4-[3-(3-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[4-(3-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[4-(4-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid?
butyl 4-[3-(3-butoxycarbonylphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoate;2-[4-carboxy-3-(2,5-dimethylpyrrol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid;4-[3-(3-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[4-(3-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[4-(4-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid has a molecular weight of 2316.68 g/mol, XLogP of 24.25, 30 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[3-(3-butoxycarbonylphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoate;2-[4-carboxy-3-(2,5-dimethylpyrrol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid;4-[3-(3-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[4-(3-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[4-(4-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid is sourced from PubChem (CID 157075609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).