1-(1-cyclooctylpiperidin-4-yl)-3-(3-iminopyrrolidin-1-yl)quinoxalin-2-one

C25H35N5O — CID 163455019

IUPAC1-(1-cyclooctylpiperidin-4-yl)-3-(3-iminopyrrolidin-1-yl)quinoxalin-2-one
SMILES[H]/N=C1\CCN(c2nc3ccccc3n(C3CCN(C4CCCCCCC4)CC3)c2=O)C1
InChIInChI=1S/C25H35N5O/c26-19-12-15-29(18-19)24-25(31)30(23-11-7-6-10-22(23)27-24)21-13-16-28(17-14-21)20-8-4-2-1-3-5-9-20/h6-7,10-11,20-21,26H,1-5,8-9,12-18H2/b26-19+
InChIKeyBJRSWNWMQURDRM-LGUFXXKBSA-N
MW421.59 g/mol
LogP4.38
Rot. Bonds3

About 1-(1-cyclooctylpiperidin-4-yl)-3-(3-iminopyrrolidin-1-yl)quinoxalin-2-one

1-(1-cyclooctylpiperidin-4-yl)-3-(3-iminopyrrolidin-1-yl)quinoxalin-2-one (PubChem CID 163455019) has the molecular formula C25H35N5O and a molecular weight of 421.59 g/mol. Its IUPAC name is 1-(1-cyclooctylpiperidin-4-yl)-3-(3-iminopyrrolidin-1-yl)quinoxalin-2-one.

Molecular Properties

Compound Name1-(1-cyclooctylpiperidin-4-yl)-3-(3-iminopyrrolidin-1-yl)quinoxalin-2-one
PubChem CID163455019
Molecular FormulaC25H35N5O
Molecular Weight421.59 g/mol
Exact Mass421.28
IUPAC Name1-(1-cyclooctylpiperidin-4-yl)-3-(3-iminopyrrolidin-1-yl)quinoxalin-2-one
SMILES[H]/N=C1\CCN(c2nc3ccccc3n(C3CCN(C4CCCCCCC4)CC3)c2=O)C1
InChIInChI=1S/C25H35N5O/c26-19-12-15-29(18-19)24-25(31)30(23-11-7-6-10-22(23)27-24)21-13-16-28(17-14-21)20-8-4-2-1-3-5-9-20/h6-7,10-11,20-21,26H,1-5,8-9,12-18H2/b26-19+
InChIKeyBJRSWNWMQURDRM-LGUFXXKBSA-N
XLogP4.38
TPSA65.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(1-cyclooctylpiperidin-4-yl)-3-(4-hydroxypiperidin-1-yl)quinoxalin-2-one
CID 59451085
1-(1-cyclooctylpiperidin-4-yl)-3-(2,3-dihydroindol-1-yl)quinoxalin-2-one
CID 59451001
1-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidine-3-carboxylic acid
CID 59451028
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-methylquinoxalin-2-one
CID 118919117
3-(benzylamino)-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one
CID 59450940
N-[(3S)-1-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]-methylboronamidic acid
CID 59451251
2-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]propanal
CID 146238944
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
4-(1-cyclooctylpiperidin-4-yl)-N-(2,3-dihydroxypropyl)-3-oxoquinoxaline-2-carboxamide
CID 59451176
ethyl 3-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]propanoate
CID 59450939
4-[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-2-oxopiperazine-1-carboxylic acid
CID 90683566

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclooctylpiperidin-4-yl)-3-(3-iminopyrrolidin-1-yl)quinoxalin-2-one?
The IUPAC name of 1-(1-cyclooctylpiperidin-4-yl)-3-(3-iminopyrrolidin-1-yl)quinoxalin-2-one (CID 163455019) is 1-(1-cyclooctylpiperidin-4-yl)-3-(3-iminopyrrolidin-1-yl)quinoxalin-2-one.
What is the SMILES notation for 1-(1-cyclooctylpiperidin-4-yl)-3-(3-iminopyrrolidin-1-yl)quinoxalin-2-one?
The canonical SMILES for 1-(1-cyclooctylpiperidin-4-yl)-3-(3-iminopyrrolidin-1-yl)quinoxalin-2-one is [H]/N=C1\CCN(c2nc3ccccc3n(C3CCN(C4CCCCCCC4)CC3)c2=O)C1.
What is the InChIKey of 1-(1-cyclooctylpiperidin-4-yl)-3-(3-iminopyrrolidin-1-yl)quinoxalin-2-one?
The InChIKey is BJRSWNWMQURDRM-LGUFXXKBSA-N. The full InChI is InChI=1S/C25H35N5O/c26-19-12-15-29(18-19)24-25(31)30(23-11-7-6-10-22(23)27-24)21-13-16-28(17-14-21)20-8-4-2-1-3-5-9-20/h6-7,10-11,20-21,26H,1-5,8-9,12-18H2/b26-19+.
What are the key properties of 1-(1-cyclooctylpiperidin-4-yl)-3-(3-iminopyrrolidin-1-yl)quinoxalin-2-one?
1-(1-cyclooctylpiperidin-4-yl)-3-(3-iminopyrrolidin-1-yl)quinoxalin-2-one has a molecular weight of 421.59 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclooctylpiperidin-4-yl)-3-(3-iminopyrrolidin-1-yl)quinoxalin-2-one is sourced from PubChem (CID 163455019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).