4-(1-cyclooctylpiperidin-4-yl)-N-(2,3-dihydroxypropyl)-3-oxoquinoxaline-2-carboxamide

C25H36N4O4 — CID 59451176

IUPAC4-(1-cyclooctylpiperidin-4-yl)-N-(2,3-dihydroxypropyl)-3-oxoquinoxaline-2-carboxamide
SMILESO=C(NCC(O)CO)c1nc2ccccc2n(C2CCN(C3CCCCCCC3)CC2)c1=O
InChIInChI=1S/C25H36N4O4/c30-17-20(31)16-26-24(32)23-25(33)29(22-11-7-6-10-21(22)27-23)19-12-14-28(15-13-19)18-8-4-2-1-3-5-9-18/h6-7,10-11,18-20,30-31H,1-5,8-9,12-17H2,(H,26,32)
InChIKeyWTSCBGVEFWRHQA-UHFFFAOYSA-N
MW456.59 g/mol
LogP2.23
Rot. Bonds6

About 4-(1-cyclooctylpiperidin-4-yl)-N-(2,3-dihydroxypropyl)-3-oxoquinoxaline-2-carboxamide

4-(1-cyclooctylpiperidin-4-yl)-N-(2,3-dihydroxypropyl)-3-oxoquinoxaline-2-carboxamide (PubChem CID 59451176) has the molecular formula C25H36N4O4 and a molecular weight of 456.59 g/mol. Its IUPAC name is 4-(1-cyclooctylpiperidin-4-yl)-N-(2,3-dihydroxypropyl)-3-oxoquinoxaline-2-carboxamide.

Molecular Properties

Compound Name4-(1-cyclooctylpiperidin-4-yl)-N-(2,3-dihydroxypropyl)-3-oxoquinoxaline-2-carboxamide
PubChem CID59451176
Molecular FormulaC25H36N4O4
Molecular Weight456.59 g/mol
Exact Mass456.27
IUPAC Name4-(1-cyclooctylpiperidin-4-yl)-N-(2,3-dihydroxypropyl)-3-oxoquinoxaline-2-carboxamide
SMILESO=C(NCC(O)CO)c1nc2ccccc2n(C2CCN(C3CCCCCCC3)CC2)c1=O
InChIInChI=1S/C25H36N4O4/c30-17-20(31)16-26-24(32)23-25(33)29(22-11-7-6-10-21(22)27-23)19-12-14-28(15-13-19)18-8-4-2-1-3-5-9-18/h6-7,10-11,18-20,30-31H,1-5,8-9,12-17H2,(H,26,32)
InChIKeyWTSCBGVEFWRHQA-UHFFFAOYSA-N
XLogP2.23
TPSA107.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1-cyclooctylpiperidin-4-yl)-3-methylquinoxalin-2-one
CID 118919117
4-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]-3-methylbutanoic acid
CID 159717370
1-(1-cyclooctylpiperidin-4-yl)-3-(4-hydroxypiperidin-1-yl)quinoxalin-2-one
CID 59451085
3-(benzylamino)-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one
CID 59450940
1-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidine-3-carboxylic acid
CID 59451028
2-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]propanal
CID 146238944
ethyl 3-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]propanoate
CID 59450939
2-[2-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoacetic acid
CID 59450898
1-(1-cyclooctylpiperidin-4-yl)-3-(3-iminopyrrolidin-1-yl)quinoxalin-2-one
CID 163455019
1-(1-cyclooctylpiperidin-4-yl)-3-(2,3-dihydroindol-1-yl)quinoxalin-2-one
CID 59451001
N-[(3S)-1-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]-methylboronamidic acid
CID 59451251
sodium;3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl)-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one;2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(methyl)borinic acid;[5-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxaline-2-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-methylborinic acid;4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxaline-2-carboxylate;hydrochloride
CID 160892823

Frequently Asked Questions

What is the IUPAC name of 4-(1-cyclooctylpiperidin-4-yl)-N-(2,3-dihydroxypropyl)-3-oxoquinoxaline-2-carboxamide?
The IUPAC name of 4-(1-cyclooctylpiperidin-4-yl)-N-(2,3-dihydroxypropyl)-3-oxoquinoxaline-2-carboxamide (CID 59451176) is 4-(1-cyclooctylpiperidin-4-yl)-N-(2,3-dihydroxypropyl)-3-oxoquinoxaline-2-carboxamide.
What is the SMILES notation for 4-(1-cyclooctylpiperidin-4-yl)-N-(2,3-dihydroxypropyl)-3-oxoquinoxaline-2-carboxamide?
The canonical SMILES for 4-(1-cyclooctylpiperidin-4-yl)-N-(2,3-dihydroxypropyl)-3-oxoquinoxaline-2-carboxamide is O=C(NCC(O)CO)c1nc2ccccc2n(C2CCN(C3CCCCCCC3)CC2)c1=O.
What is the InChIKey of 4-(1-cyclooctylpiperidin-4-yl)-N-(2,3-dihydroxypropyl)-3-oxoquinoxaline-2-carboxamide?
The InChIKey is WTSCBGVEFWRHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O4/c30-17-20(31)16-26-24(32)23-25(33)29(22-11-7-6-10-21(22)27-23)19-12-14-28(15-13-19)18-8-4-2-1-3-5-9-18/h6-7,10-11,18-20,30-31H,1-5,8-9,12-17H2,(H,26,32).
What are the key properties of 4-(1-cyclooctylpiperidin-4-yl)-N-(2,3-dihydroxypropyl)-3-oxoquinoxaline-2-carboxamide?
4-(1-cyclooctylpiperidin-4-yl)-N-(2,3-dihydroxypropyl)-3-oxoquinoxaline-2-carboxamide has a molecular weight of 456.59 g/mol, XLogP of 2.23, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclooctylpiperidin-4-yl)-N-(2,3-dihydroxypropyl)-3-oxoquinoxaline-2-carboxamide is sourced from PubChem (CID 59451176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).