methyl 3-(4-anilinopiperidin-1-yl)-2-phenylquinoxaline-6-carboxylate

C27H26N4O2 — CID 67041984

IUPACmethyl 3-(4-anilinopiperidin-1-yl)-2-phenylquinoxaline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccccc3)c(N3CCC(Nc4ccccc4)CC3)nc2c1
InChIInChI=1S/C27H26N4O2/c1-33-27(32)20-12-13-23-24(18-20)30-26(25(29-23)19-8-4-2-5-9-19)31-16-14-22(15-17-31)28-21-10-6-3-7-11-21/h2-13,18,22,28H,14-17H2,1H3
InChIKeyYWYXJVLWZYLVQD-UHFFFAOYSA-N
MW438.53 g/mol
LogP5.16
Rot. Bonds5

About methyl 3-(4-anilinopiperidin-1-yl)-2-phenylquinoxaline-6-carboxylate

methyl 3-(4-anilinopiperidin-1-yl)-2-phenylquinoxaline-6-carboxylate (PubChem CID 67041984) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is methyl 3-(4-anilinopiperidin-1-yl)-2-phenylquinoxaline-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-anilinopiperidin-1-yl)-2-phenylquinoxaline-6-carboxylate
PubChem CID67041984
Molecular FormulaC27H26N4O2
Molecular Weight438.53 g/mol
Exact Mass438.21
IUPAC Namemethyl 3-(4-anilinopiperidin-1-yl)-2-phenylquinoxaline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccccc3)c(N3CCC(Nc4ccccc4)CC3)nc2c1
InChIInChI=1S/C27H26N4O2/c1-33-27(32)20-12-13-23-24(18-20)30-26(25(29-23)19-8-4-2-5-9-19)31-16-14-22(15-17-31)28-21-10-6-3-7-11-21/h2-13,18,22,28H,14-17H2,1H3
InChIKeyYWYXJVLWZYLVQD-UHFFFAOYSA-N
XLogP5.16
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-anilinopiperidin-1-yl)-2-phenylquinoxaline-6-carboxylate?
The IUPAC name of methyl 3-(4-anilinopiperidin-1-yl)-2-phenylquinoxaline-6-carboxylate (CID 67041984) is methyl 3-(4-anilinopiperidin-1-yl)-2-phenylquinoxaline-6-carboxylate.
What is the SMILES notation for methyl 3-(4-anilinopiperidin-1-yl)-2-phenylquinoxaline-6-carboxylate?
The canonical SMILES for methyl 3-(4-anilinopiperidin-1-yl)-2-phenylquinoxaline-6-carboxylate is COC(=O)c1ccc2nc(-c3ccccc3)c(N3CCC(Nc4ccccc4)CC3)nc2c1.
What is the InChIKey of methyl 3-(4-anilinopiperidin-1-yl)-2-phenylquinoxaline-6-carboxylate?
The InChIKey is YWYXJVLWZYLVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2/c1-33-27(32)20-12-13-23-24(18-20)30-26(25(29-23)19-8-4-2-5-9-19)31-16-14-22(15-17-31)28-21-10-6-3-7-11-21/h2-13,18,22,28H,14-17H2,1H3.
What are the key properties of methyl 3-(4-anilinopiperidin-1-yl)-2-phenylquinoxaline-6-carboxylate?
methyl 3-(4-anilinopiperidin-1-yl)-2-phenylquinoxaline-6-carboxylate has a molecular weight of 438.53 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-anilinopiperidin-1-yl)-2-phenylquinoxaline-6-carboxylate is sourced from PubChem (CID 67041984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).