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

C26H32N4O4 — CID 50807408

IUPAC2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(4-methylbenzoyl)amino]benzoic acid
SMILESCc1ccc(C(=O)Nc2ccc(N3CCC(C(N)=O)(N4CCCCC4)CC3)c(C(=O)O)c2)cc1
InChIInChI=1S/C26H32N4O4/c1-18-5-7-19(8-6-18)23(31)28-20-9-10-22(21(17-20)24(32)33)29-15-11-26(12-16-29,25(27)34)30-13-3-2-4-14-30/h5-10,17H,2-4,11-16H2,1H3,(H2,27,34)(H,28,31)(H,32,33)
InChIKeyNDFNYOANGROLAX-UHFFFAOYSA-N
MW464.57 g/mol
LogP3.26
Rot. Bonds6

About 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-[(4-methylbenzoyl)amino]benzoic acid (PubChem CID 50807408) 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-[(4-methylbenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(4-methylbenzoyl)amino]benzoic acid
PubChem CID50807408
Molecular FormulaC26H32N4O4
Molecular Weight464.57 g/mol
Exact Mass464.24
IUPAC Name2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(4-methylbenzoyl)amino]benzoic acid
SMILESCc1ccc(C(=O)Nc2ccc(N3CCC(C(N)=O)(N4CCCCC4)CC3)c(C(=O)O)c2)cc1
InChIInChI=1S/C26H32N4O4/c1-18-5-7-19(8-6-18)23(31)28-20-9-10-22(21(17-20)24(32)33)29-15-11-26(12-16-29,25(27)34)30-13-3-2-4-14-30/h5-10,17H,2-4,11-16H2,1H3,(H2,27,34)(H,28,31)(H,32,33)
InChIKeyNDFNYOANGROLAX-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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Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(4-methylbenzoyl)amino]benzoic acid?
The IUPAC name of 2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(4-methylbenzoyl)amino]benzoic acid (CID 50807408) is 2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(4-methylbenzoyl)amino]benzoic acid.
What is the SMILES notation for 2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(4-methylbenzoyl)amino]benzoic acid?
The canonical SMILES for 2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(4-methylbenzoyl)amino]benzoic acid is Cc1ccc(C(=O)Nc2ccc(N3CCC(C(N)=O)(N4CCCCC4)CC3)c(C(=O)O)c2)cc1.
What is the InChIKey of 2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(4-methylbenzoyl)amino]benzoic acid?
The InChIKey is NDFNYOANGROLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4/c1-18-5-7-19(8-6-18)23(31)28-20-9-10-22(21(17-20)24(32)33)29-15-11-26(12-16-29,25(27)34)30-13-3-2-4-14-30/h5-10,17H,2-4,11-16H2,1H3,(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-[(4-methylbenzoyl)amino]benzoic acid?
2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(4-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-[(4-methylbenzoyl)amino]benzoic acid is sourced from PubChem (CID 50807408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).