3-(4-acetamidopiperidin-1-yl)-2-phenylquinoxaline-6-carboxylic acid

C22H22N4O3 — CID 50991573

IUPAC3-(4-acetamidopiperidin-1-yl)-2-phenylquinoxaline-6-carboxylic acid
SMILESCC(=O)NC1CCN(c2nc3cc(C(=O)O)ccc3nc2-c2ccccc2)CC1
InChIInChI=1S/C22H22N4O3/c1-14(27)23-17-9-11-26(12-10-17)21-20(15-5-3-2-4-6-15)24-18-8-7-16(22(28)29)13-19(18)25-21/h2-8,13,17H,9-12H2,1H3,(H,23,27)(H,28,29)
InChIKeyVYWWYKKBSKHRBG-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.10
Rot. Bonds4

About 3-(4-acetamidopiperidin-1-yl)-2-phenylquinoxaline-6-carboxylic acid

3-(4-acetamidopiperidin-1-yl)-2-phenylquinoxaline-6-carboxylic acid (PubChem CID 50991573) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 3-(4-acetamidopiperidin-1-yl)-2-phenylquinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name3-(4-acetamidopiperidin-1-yl)-2-phenylquinoxaline-6-carboxylic acid
PubChem CID50991573
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name3-(4-acetamidopiperidin-1-yl)-2-phenylquinoxaline-6-carboxylic acid
SMILESCC(=O)NC1CCN(c2nc3cc(C(=O)O)ccc3nc2-c2ccccc2)CC1
InChIInChI=1S/C22H22N4O3/c1-14(27)23-17-9-11-26(12-10-17)21-20(15-5-3-2-4-6-15)24-18-8-7-16(22(28)29)13-19(18)25-21/h2-8,13,17H,9-12H2,1H3,(H,23,27)(H,28,29)
InChIKeyVYWWYKKBSKHRBG-UHFFFAOYSA-N
XLogP3.10
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-acetamidopiperidin-1-yl)-2-phenylquinoxaline-6-carboxylic acid?
The IUPAC name of 3-(4-acetamidopiperidin-1-yl)-2-phenylquinoxaline-6-carboxylic acid (CID 50991573) is 3-(4-acetamidopiperidin-1-yl)-2-phenylquinoxaline-6-carboxylic acid.
What is the SMILES notation for 3-(4-acetamidopiperidin-1-yl)-2-phenylquinoxaline-6-carboxylic acid?
The canonical SMILES for 3-(4-acetamidopiperidin-1-yl)-2-phenylquinoxaline-6-carboxylic acid is CC(=O)NC1CCN(c2nc3cc(C(=O)O)ccc3nc2-c2ccccc2)CC1.
What is the InChIKey of 3-(4-acetamidopiperidin-1-yl)-2-phenylquinoxaline-6-carboxylic acid?
The InChIKey is VYWWYKKBSKHRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-14(27)23-17-9-11-26(12-10-17)21-20(15-5-3-2-4-6-15)24-18-8-7-16(22(28)29)13-19(18)25-21/h2-8,13,17H,9-12H2,1H3,(H,23,27)(H,28,29).
What are the key properties of 3-(4-acetamidopiperidin-1-yl)-2-phenylquinoxaline-6-carboxylic acid?
3-(4-acetamidopiperidin-1-yl)-2-phenylquinoxaline-6-carboxylic acid has a molecular weight of 390.44 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetamidopiperidin-1-yl)-2-phenylquinoxaline-6-carboxylic acid is sourced from PubChem (CID 50991573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).