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

C25H31N5O4 — CID 83288403

IUPAC2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid
SMILESCc1ccc(C(=O)Nc2cnc(N3CCC(C(N)=O)(N4CCCCC4)CC3)c(C(=O)O)c2)cc1
InChIInChI=1S/C25H31N5O4/c1-17-5-7-18(8-6-17)22(31)28-19-15-20(23(32)33)21(27-16-19)29-13-9-25(10-14-29,24(26)34)30-11-3-2-4-12-30/h5-8,15-16H,2-4,9-14H2,1H3,(H2,26,34)(H,28,31)(H,32,33)
InChIKeyZXWHESBABUHJBE-UHFFFAOYSA-N
MW465.55 g/mol
LogP2.65
Rot. Bonds6

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

2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid (PubChem CID 83288403) has the molecular formula C25H31N5O4 and a molecular weight of 465.55 g/mol. Its IUPAC name is 2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid
PubChem CID83288403
Molecular FormulaC25H31N5O4
Molecular Weight465.55 g/mol
Exact Mass465.24
IUPAC Name2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid
SMILESCc1ccc(C(=O)Nc2cnc(N3CCC(C(N)=O)(N4CCCCC4)CC3)c(C(=O)O)c2)cc1
InChIInChI=1S/C25H31N5O4/c1-17-5-7-18(8-6-17)22(31)28-19-15-20(23(32)33)21(27-16-19)29-13-9-25(10-14-29,24(26)34)30-11-3-2-4-12-30/h5-8,15-16H,2-4,9-14H2,1H3,(H2,26,34)(H,28,31)(H,32,33)
InChIKeyZXWHESBABUHJBE-UHFFFAOYSA-N
XLogP2.65
TPSA128.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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]pyridine-3-carboxylic acid?
The IUPAC name of 2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid (CID 83288403) is 2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid is Cc1ccc(C(=O)Nc2cnc(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]pyridine-3-carboxylic acid?
The InChIKey is ZXWHESBABUHJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4/c1-17-5-7-18(8-6-17)22(31)28-19-15-20(23(32)33)21(27-16-19)29-13-9-25(10-14-29,24(26)34)30-11-3-2-4-12-30/h5-8,15-16H,2-4,9-14H2,1H3,(H2,26,34)(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]pyridine-3-carboxylic acid?
2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid has a molecular weight of 465.55 g/mol, XLogP of 2.65, 6 rotatable bonds, 3 hydrogen bond donors, and 6 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]pyridine-3-carboxylic acid is sourced from PubChem (CID 83288403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).