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

C24H28ClN5O4 — CID 86769139

IUPAC2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(3-chlorobenzoyl)amino]pyridine-3-carboxylic acid
SMILESNC(=O)C1(N2CCCCC2)CCN(c2ncc(NC(=O)c3cccc(Cl)c3)cc2C(=O)O)CC1
InChIInChI=1S/C24H28ClN5O4/c25-17-6-4-5-16(13-17)21(31)28-18-14-19(22(32)33)20(27-15-18)29-11-7-24(8-12-29,23(26)34)30-9-2-1-3-10-30/h4-6,13-15H,1-3,7-12H2,(H2,26,34)(H,28,31)(H,32,33)
InChIKeyZQADPRKKXYNAMD-UHFFFAOYSA-N
MW485.97 g/mol
LogP3.00
Rot. Bonds6

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

2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(3-chlorobenzoyl)amino]pyridine-3-carboxylic acid (PubChem CID 86769139) has the molecular formula C24H28ClN5O4 and a molecular weight of 485.97 g/mol. Its IUPAC name is 2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(3-chlorobenzoyl)amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(3-chlorobenzoyl)amino]pyridine-3-carboxylic acid
PubChem CID86769139
Molecular FormulaC24H28ClN5O4
Molecular Weight485.97 g/mol
Exact Mass485.18
IUPAC Name2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(3-chlorobenzoyl)amino]pyridine-3-carboxylic acid
SMILESNC(=O)C1(N2CCCCC2)CCN(c2ncc(NC(=O)c3cccc(Cl)c3)cc2C(=O)O)CC1
InChIInChI=1S/C24H28ClN5O4/c25-17-6-4-5-16(13-17)21(31)28-18-14-19(22(32)33)20(27-15-18)29-11-7-24(8-12-29,23(26)34)30-9-2-1-3-10-30/h4-6,13-15H,1-3,7-12H2,(H2,26,34)(H,28,31)(H,32,33)
InChIKeyZQADPRKKXYNAMD-UHFFFAOYSA-N
XLogP3.00
TPSA128.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.97
LogP ≤ 53.00
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-[(3-chlorobenzoyl)amino]pyridine-3-carboxylic acid?
The IUPAC name of 2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(3-chlorobenzoyl)amino]pyridine-3-carboxylic acid (CID 86769139) is 2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(3-chlorobenzoyl)amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(3-chlorobenzoyl)amino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(3-chlorobenzoyl)amino]pyridine-3-carboxylic acid is NC(=O)C1(N2CCCCC2)CCN(c2ncc(NC(=O)c3cccc(Cl)c3)cc2C(=O)O)CC1.
What is the InChIKey of 2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(3-chlorobenzoyl)amino]pyridine-3-carboxylic acid?
The InChIKey is ZQADPRKKXYNAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O4/c25-17-6-4-5-16(13-17)21(31)28-18-14-19(22(32)33)20(27-15-18)29-11-7-24(8-12-29,23(26)34)30-9-2-1-3-10-30/h4-6,13-15H,1-3,7-12H2,(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-[(3-chlorobenzoyl)amino]pyridine-3-carboxylic acid?
2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(3-chlorobenzoyl)amino]pyridine-3-carboxylic acid has a molecular weight of 485.97 g/mol, XLogP of 3.00, 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-[(3-chlorobenzoyl)amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 86769139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).