1-(1-cyclooctylpiperidin-4-yl)-3-[(6-methoxy-3-pyridinyl)amino]quinoxalin-2-one

C27H35N5O2 — CID 66827852

IUPAC1-(1-cyclooctylpiperidin-4-yl)-3-[(6-methoxy-3-pyridinyl)amino]quinoxalin-2-one
SMILESCOc1ccc(Nc2nc3ccccc3n(C3CCN(C4CCCCCCC4)CC3)c2=O)cn1
InChIInChI=1S/C27H35N5O2/c1-34-25-14-13-20(19-28-25)29-26-27(33)32(24-12-8-7-11-23(24)30-26)22-15-17-31(18-16-22)21-9-5-3-2-4-6-10-21/h7-8,11-14,19,21-22H,2-6,9-10,15-18H2,1H3,(H,29,30)
InChIKeyPKHQCKPNCMWYHX-UHFFFAOYSA-N
MW461.61 g/mol
LogP5.29
Rot. Bonds5

About 1-(1-cyclooctylpiperidin-4-yl)-3-[(6-methoxy-3-pyridinyl)amino]quinoxalin-2-one

1-(1-cyclooctylpiperidin-4-yl)-3-[(6-methoxy-3-pyridinyl)amino]quinoxalin-2-one (PubChem CID 66827852) has the molecular formula C27H35N5O2 and a molecular weight of 461.61 g/mol. Its IUPAC name is 1-(1-cyclooctylpiperidin-4-yl)-3-[(6-methoxy-3-pyridinyl)amino]quinoxalin-2-one.

Molecular Properties

Compound Name1-(1-cyclooctylpiperidin-4-yl)-3-[(6-methoxy-3-pyridinyl)amino]quinoxalin-2-one
PubChem CID66827852
Molecular FormulaC27H35N5O2
Molecular Weight461.61 g/mol
Exact Mass461.28
IUPAC Name1-(1-cyclooctylpiperidin-4-yl)-3-[(6-methoxy-3-pyridinyl)amino]quinoxalin-2-one
SMILESCOc1ccc(Nc2nc3ccccc3n(C3CCN(C4CCCCCCC4)CC3)c2=O)cn1
InChIInChI=1S/C27H35N5O2/c1-34-25-14-13-20(19-28-25)29-26-27(33)32(24-12-8-7-11-23(24)30-26)22-15-17-31(18-16-22)21-9-5-3-2-4-6-10-21/h7-8,11-14,19,21-22H,2-6,9-10,15-18H2,1H3,(H,29,30)
InChIKeyPKHQCKPNCMWYHX-UHFFFAOYSA-N
XLogP5.29
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclooctylpiperidin-4-yl)-3-[(6-methoxy-3-pyridinyl)amino]quinoxalin-2-one?
The IUPAC name of 1-(1-cyclooctylpiperidin-4-yl)-3-[(6-methoxy-3-pyridinyl)amino]quinoxalin-2-one (CID 66827852) is 1-(1-cyclooctylpiperidin-4-yl)-3-[(6-methoxy-3-pyridinyl)amino]quinoxalin-2-one.
What is the SMILES notation for 1-(1-cyclooctylpiperidin-4-yl)-3-[(6-methoxy-3-pyridinyl)amino]quinoxalin-2-one?
The canonical SMILES for 1-(1-cyclooctylpiperidin-4-yl)-3-[(6-methoxy-3-pyridinyl)amino]quinoxalin-2-one is COc1ccc(Nc2nc3ccccc3n(C3CCN(C4CCCCCCC4)CC3)c2=O)cn1.
What is the InChIKey of 1-(1-cyclooctylpiperidin-4-yl)-3-[(6-methoxy-3-pyridinyl)amino]quinoxalin-2-one?
The InChIKey is PKHQCKPNCMWYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O2/c1-34-25-14-13-20(19-28-25)29-26-27(33)32(24-12-8-7-11-23(24)30-26)22-15-17-31(18-16-22)21-9-5-3-2-4-6-10-21/h7-8,11-14,19,21-22H,2-6,9-10,15-18H2,1H3,(H,29,30).
What are the key properties of 1-(1-cyclooctylpiperidin-4-yl)-3-[(6-methoxy-3-pyridinyl)amino]quinoxalin-2-one?
1-(1-cyclooctylpiperidin-4-yl)-3-[(6-methoxy-3-pyridinyl)amino]quinoxalin-2-one has a molecular weight of 461.61 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclooctylpiperidin-4-yl)-3-[(6-methoxy-3-pyridinyl)amino]quinoxalin-2-one is sourced from PubChem (CID 66827852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).