2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(3-methylbenzoyl)amino]benzoic acid

C26H32N4O4 — CID 50807439

IUPAC2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(3-methylbenzoyl)amino]benzoic acid
SMILESCc1cccc(C(=O)Nc2ccc(N3CCC(C(N)=O)(N4CCCCC4)CC3)c(C(=O)O)c2)c1
InChIInChI=1S/C26H32N4O4/c1-18-6-5-7-19(16-18)23(31)28-20-8-9-22(21(17-20)24(32)33)29-14-10-26(11-15-29,25(27)34)30-12-3-2-4-13-30/h5-9,16-17H,2-4,10-15H2,1H3,(H2,27,34)(H,28,31)(H,32,33)
InChIKeySVULYZZFWBFIPQ-UHFFFAOYSA-N
MW464.57 g/mol
LogP3.26
Rot. Bonds6

About 2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(3-methylbenzoyl)amino]benzoic acid

2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(3-methylbenzoyl)amino]benzoic acid (PubChem CID 50807439) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is 2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(3-methylbenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(3-methylbenzoyl)amino]benzoic acid
PubChem CID50807439
Molecular FormulaC26H32N4O4
Molecular Weight464.57 g/mol
Exact Mass464.24
IUPAC Name2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(3-methylbenzoyl)amino]benzoic acid
SMILESCc1cccc(C(=O)Nc2ccc(N3CCC(C(N)=O)(N4CCCCC4)CC3)c(C(=O)O)c2)c1
InChIInChI=1S/C26H32N4O4/c1-18-6-5-7-19(16-18)23(31)28-20-8-9-22(21(17-20)24(32)33)29-14-10-26(11-15-29,25(27)34)30-12-3-2-4-13-30/h5-9,16-17H,2-4,10-15H2,1H3,(H2,27,34)(H,28,31)(H,32,33)
InChIKeySVULYZZFWBFIPQ-UHFFFAOYSA-N
XLogP3.26
TPSA115.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(2-methylbenzoyl)amino]benzoic acid
CID 50807438
5-acetamido-2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)benzoic acid
CID 50807489
N-(3-amino-4-piperidin-1-ylphenyl)-3-methylbenzamide
CID 91676338
5-benzamido-2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 86769136
2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic acid;2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(4-methylbenzoyl)amino]benzoic acid;2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-(thiophene-3-carbonylamino)pyridine-3-carboxylic acid
CID 157465676
5-[(3-methylbenzoyl)amino]-2-morpholin-4-ylbenzoic acid;2,2,2-trifluoroacetic acid
CID 146060806
2-[4-[2-(3-methylanilino)-2-oxoethyl]piperazin-1-yl]-5-[(3-methylbenzoyl)amino]benzoic acid
CID 46363244
5-[(3-methylbenzoyl)amino]-2-(4-propylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146060722
2-(azepan-1-yl)-5-[(3-methylbenzoyl)amino]pyridine-3-carboxylic acid
CID 53094075
N-[3-[(3,5-dimethylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]-3-methylbenzamide
CID 46326500
5-[(3-methylbenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060894
N-(5-amino-2-piperidin-1-ylphenyl)-3-methylbenzamide
CID 91675430

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(3-methylbenzoyl)amino]benzoic acid?
The IUPAC name of 2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(3-methylbenzoyl)amino]benzoic acid (CID 50807439) is 2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(3-methylbenzoyl)amino]benzoic acid.
What is the SMILES notation for 2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(3-methylbenzoyl)amino]benzoic acid?
The canonical SMILES for 2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(3-methylbenzoyl)amino]benzoic acid is Cc1cccc(C(=O)Nc2ccc(N3CCC(C(N)=O)(N4CCCCC4)CC3)c(C(=O)O)c2)c1.
What is the InChIKey of 2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(3-methylbenzoyl)amino]benzoic acid?
The InChIKey is SVULYZZFWBFIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4/c1-18-6-5-7-19(16-18)23(31)28-20-8-9-22(21(17-20)24(32)33)29-14-10-26(11-15-29,25(27)34)30-12-3-2-4-13-30/h5-9,16-17H,2-4,10-15H2,1H3,(H2,27,34)(H,28,31)(H,32,33).
What are the key properties of 2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(3-methylbenzoyl)amino]benzoic acid?
2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(3-methylbenzoyl)amino]benzoic acid has a molecular weight of 464.57 g/mol, XLogP of 3.26, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(3-methylbenzoyl)amino]benzoic acid is sourced from PubChem (CID 50807439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).