1-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidine-3-carboxylic acid

C26H36N4O3 — CID 59451028

IUPAC1-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(c2nc3ccccc3n(C3CCN(C4CCCCCCC4)CC3)c2=O)C1
InChIInChI=1S/C26H36N4O3/c31-25-24(29-15-12-19(18-29)26(32)33)27-22-10-6-7-11-23(22)30(25)21-13-16-28(17-14-21)20-8-4-2-1-3-5-9-20/h6-7,10-11,19-21H,1-5,8-9,12-18H2,(H,32,33)
InChIKeyHUCHWELOJVPJJB-UHFFFAOYSA-N
MW452.60 g/mol
LogP4.06
Rot. Bonds4

About 1-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidine-3-carboxylic acid

1-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidine-3-carboxylic acid (PubChem CID 59451028) has the molecular formula C26H36N4O3 and a molecular weight of 452.60 g/mol. Its IUPAC name is 1-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidine-3-carboxylic acid
PubChem CID59451028
Molecular FormulaC26H36N4O3
Molecular Weight452.60 g/mol
Exact Mass452.28
IUPAC Name1-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(c2nc3ccccc3n(C3CCN(C4CCCCCCC4)CC3)c2=O)C1
InChIInChI=1S/C26H36N4O3/c31-25-24(29-15-12-19(18-29)26(32)33)27-22-10-6-7-11-23(22)30(25)21-13-16-28(17-14-21)20-8-4-2-1-3-5-9-20/h6-7,10-11,19-21H,1-5,8-9,12-18H2,(H,32,33)
InChIKeyHUCHWELOJVPJJB-UHFFFAOYSA-N
XLogP4.06
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1-cyclooctylpiperidin-4-yl)-3-(4-hydroxypiperidin-1-yl)quinoxalin-2-one
CID 59451085
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
N-[(3S)-1-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]-methylboronamidic acid
CID 59451251
3-[(3S)-3-aminopyrrolidin-1-yl]-1-(1-cycloheptylpiperidin-4-yl)quinoxalin-2-one;N-[(3S)-1-[4-(1-cycloheptylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]-methylboronamidic acid;hydrochloride
CID 160568741
1-(1-cyclooctylpiperidin-4-yl)-3-methylquinoxalin-2-one
CID 118919117
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
3-(benzylamino)-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one
CID 59450940
3-(4-acetylpiperidin-1-yl)-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one
CID 118919113
4-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]-3-methylbutanoic acid
CID 159717370
1-(4-benzyl-3-oxoquinoxalin-2-yl)piperidine-3-carboxylic acid
CID 53214191
4-(1-cyclooctylpiperidin-4-yl)-N-(2,3-dihydroxypropyl)-3-oxoquinoxaline-2-carboxamide
CID 59451176

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidine-3-carboxylic acid (CID 59451028) is 1-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(c2nc3ccccc3n(C3CCN(C4CCCCCCC4)CC3)c2=O)C1.
What is the InChIKey of 1-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is HUCHWELOJVPJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O3/c31-25-24(29-15-12-19(18-29)26(32)33)27-22-10-6-7-11-23(22)30(25)21-13-16-28(17-14-21)20-8-4-2-1-3-5-9-20/h6-7,10-11,19-21H,1-5,8-9,12-18H2,(H,32,33).
What are the key properties of 1-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidine-3-carboxylic acid?
1-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 452.60 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 59451028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).