methyl 2-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanoate

C25H36N4O4 — CID 59450928

IUPACmethyl 2-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanoate
SMILESCOC(=O)C(CO)Nc1nc2ccccc2n(C2CCN(C3CCCCCCC3)CC2)c1=O
InChIInChI=1S/C25H36N4O4/c1-33-25(32)21(17-30)27-23-24(31)29(22-12-8-7-11-20(22)26-23)19-13-15-28(16-14-19)18-9-5-3-2-4-6-10-18/h7-8,11-12,18-19,21,30H,2-6,9-10,13-17H2,1H3,(H,26,27)
InChIKeyIOKIACFLHBXLNT-UHFFFAOYSA-N
MW456.59 g/mol
LogP3.09
Rot. Bonds6

About methyl 2-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanoate

methyl 2-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanoate (PubChem CID 59450928) has the molecular formula C25H36N4O4 and a molecular weight of 456.59 g/mol. Its IUPAC name is methyl 2-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanoate
PubChem CID59450928
Molecular FormulaC25H36N4O4
Molecular Weight456.59 g/mol
Exact Mass456.27
IUPAC Namemethyl 2-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanoate
SMILESCOC(=O)C(CO)Nc1nc2ccccc2n(C2CCN(C3CCCCCCC3)CC2)c1=O
InChIInChI=1S/C25H36N4O4/c1-33-25(32)21(17-30)27-23-24(31)29(22-12-8-7-11-20(22)26-23)19-13-15-28(16-14-19)18-9-5-3-2-4-6-10-18/h7-8,11-12,18-19,21,30H,2-6,9-10,13-17H2,1H3,(H,26,27)
InChIKeyIOKIACFLHBXLNT-UHFFFAOYSA-N
XLogP3.09
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanoate?
The IUPAC name of methyl 2-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanoate (CID 59450928) is methyl 2-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl 2-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanoate?
The canonical SMILES for methyl 2-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanoate is COC(=O)C(CO)Nc1nc2ccccc2n(C2CCN(C3CCCCCCC3)CC2)c1=O.
What is the InChIKey of methyl 2-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanoate?
The InChIKey is IOKIACFLHBXLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O4/c1-33-25(32)21(17-30)27-23-24(31)29(22-12-8-7-11-20(22)26-23)19-13-15-28(16-14-19)18-9-5-3-2-4-6-10-18/h7-8,11-12,18-19,21,30H,2-6,9-10,13-17H2,1H3,(H,26,27).
What are the key properties of methyl 2-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanoate?
methyl 2-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanoate has a molecular weight of 456.59 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 59450928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).