3-[4-(3-chlorophenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid

C26H22ClN3O2 — CID 50992022

IUPAC3-[4-(3-chlorophenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccccc3)c(N3CCC(c4cccc(Cl)c4)CC3)nc2c1
InChIInChI=1S/C26H22ClN3O2/c27-21-8-4-7-19(15-21)17-11-13-30(14-12-17)25-24(18-5-2-1-3-6-18)28-22-10-9-20(26(31)32)16-23(22)29-25/h1-10,15-17H,11-14H2,(H,31,32)
InChIKeySWHUGSSYBZZLMR-UHFFFAOYSA-N
MW443.93 g/mol
LogP6.03
Rot. Bonds4

About 3-[4-(3-chlorophenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid

3-[4-(3-chlorophenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid (PubChem CID 50992022) has the molecular formula C26H22ClN3O2 and a molecular weight of 443.93 g/mol. Its IUPAC name is 3-[4-(3-chlorophenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name3-[4-(3-chlorophenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid
PubChem CID50992022
Molecular FormulaC26H22ClN3O2
Molecular Weight443.93 g/mol
Exact Mass443.14
IUPAC Name3-[4-(3-chlorophenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccccc3)c(N3CCC(c4cccc(Cl)c4)CC3)nc2c1
InChIInChI=1S/C26H22ClN3O2/c27-21-8-4-7-19(15-21)17-11-13-30(14-12-17)25-24(18-5-2-1-3-6-18)28-22-10-9-20(26(31)32)16-23(22)29-25/h1-10,15-17H,11-14H2,(H,31,32)
InChIKeySWHUGSSYBZZLMR-UHFFFAOYSA-N
XLogP6.03
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.93
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-chlorophenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid?
The IUPAC name of 3-[4-(3-chlorophenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid (CID 50992022) is 3-[4-(3-chlorophenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid.
What is the SMILES notation for 3-[4-(3-chlorophenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid?
The canonical SMILES for 3-[4-(3-chlorophenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid is O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCC(c4cccc(Cl)c4)CC3)nc2c1.
What is the InChIKey of 3-[4-(3-chlorophenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid?
The InChIKey is SWHUGSSYBZZLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O2/c27-21-8-4-7-19(15-21)17-11-13-30(14-12-17)25-24(18-5-2-1-3-6-18)28-22-10-9-20(26(31)32)16-23(22)29-25/h1-10,15-17H,11-14H2,(H,31,32).
What are the key properties of 3-[4-(3-chlorophenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid?
3-[4-(3-chlorophenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid has a molecular weight of 443.93 g/mol, XLogP of 6.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-chlorophenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid is sourced from PubChem (CID 50992022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).