2-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]-methylamino]acetic acid

C24H34N4O3 — CID 59451188

IUPAC2-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)c1nc2ccccc2n(C2CCN(C3CCCCCCC3)CC2)c1=O
InChIInChI=1S/C24H34N4O3/c1-26(17-22(29)30)23-24(31)28(21-12-8-7-11-20(21)25-23)19-13-15-27(16-14-19)18-9-5-3-2-4-6-10-18/h7-8,11-12,18-19H,2-6,9-10,13-17H2,1H3,(H,29,30)
InChIKeyMGAZRKNRWXULNC-UHFFFAOYSA-N
MW426.56 g/mol
LogP3.67
Rot. Bonds5

About 2-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]-methylamino]acetic acid

2-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]-methylamino]acetic acid (PubChem CID 59451188) has the molecular formula C24H34N4O3 and a molecular weight of 426.56 g/mol. Its IUPAC name is 2-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]-methylamino]acetic acid
PubChem CID59451188
Molecular FormulaC24H34N4O3
Molecular Weight426.56 g/mol
Exact Mass426.26
IUPAC Name2-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)c1nc2ccccc2n(C2CCN(C3CCCCCCC3)CC2)c1=O
InChIInChI=1S/C24H34N4O3/c1-26(17-22(29)30)23-24(31)28(21-12-8-7-11-20(21)25-23)19-13-15-27(16-14-19)18-9-5-3-2-4-6-10-18/h7-8,11-12,18-19H,2-6,9-10,13-17H2,1H3,(H,29,30)
InChIKeyMGAZRKNRWXULNC-UHFFFAOYSA-N
XLogP3.67
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]-methylamino]acetic acid (CID 59451188) is 2-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]-methylamino]acetic acid is CN(CC(=O)O)c1nc2ccccc2n(C2CCN(C3CCCCCCC3)CC2)c1=O.
What is the InChIKey of 2-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]-methylamino]acetic acid?
The InChIKey is MGAZRKNRWXULNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O3/c1-26(17-22(29)30)23-24(31)28(21-12-8-7-11-20(21)25-23)19-13-15-27(16-14-19)18-9-5-3-2-4-6-10-18/h7-8,11-12,18-19H,2-6,9-10,13-17H2,1H3,(H,29,30).
What are the key properties of 2-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]-methylamino]acetic acid?
2-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]-methylamino]acetic acid has a molecular weight of 426.56 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]-methylamino]acetic acid is sourced from PubChem (CID 59451188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).