3-aminopolanyl-1-[(1R,5S)-8-(6-tricyclo[3.2.1.03,6]octanyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;hydrate

C23H30N4O2Po — CID 149451605

IUPAC3-aminopolanyl-1-[(1R,5S)-8-(6-tricyclo[3.2.1.03,6]octanyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;hydrate
SMILESN[Po]c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C23CC4CC2CC3C4)c1=O.O
InChIInChI=1S/C23H26N3O.H2N.H2O.Po/c27-22-13-24-20-3-1-2-4-21(20)25(22)19-10-17-5-6-18(11-19)26(17)23-12-14-7-15(23)9-16(23)8-14;;;/h1-4,14-19H,5-12H2;2*1H2;/q;-1;;+1/t14?,15?,16?,17-,18+,19?,23?;;;
InChIKeyQJJORAOKBNCHFS-NTDFBTMGSA-N
MW603.52 g/mol
LogP1.13
Rot. Bonds3

About 3-aminopolanyl-1-[(1R,5S)-8-(6-tricyclo[3.2.1.03,6]octanyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;hydrate

3-aminopolanyl-1-[(1R,5S)-8-(6-tricyclo[3.2.1.03,6]octanyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;hydrate (PubChem CID 149451605) has the molecular formula C23H30N4O2Po and a molecular weight of 603.52 g/mol. Its IUPAC name is 3-aminopolanyl-1-[(1R,5S)-8-(6-tricyclo[3.2.1.03,6]octanyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;hydrate.

Molecular Properties

Compound Name3-aminopolanyl-1-[(1R,5S)-8-(6-tricyclo[3.2.1.03,6]octanyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;hydrate
PubChem CID149451605
Molecular FormulaC23H30N4O2Po
Molecular Weight603.52 g/mol
Exact Mass603.22
IUPAC Name3-aminopolanyl-1-[(1R,5S)-8-(6-tricyclo[3.2.1.03,6]octanyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;hydrate
SMILESN[Po]c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C23CC4CC2CC3C4)c1=O.O
InChIInChI=1S/C23H26N3O.H2N.H2O.Po/c27-22-13-24-20-3-1-2-4-21(20)25(22)19-10-17-5-6-18(11-19)26(17)23-12-14-7-15(23)9-16(23)8-14;;;/h1-4,14-19H,5-12H2;2*1H2;/q;-1;;+1/t14?,15?,16?,17-,18+,19?,23?;;;
InChIKeyQJJORAOKBNCHFS-NTDFBTMGSA-N
XLogP1.13
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.52
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-aminopolanyl-1-[(1R,5S)-8-(6-tricyclo[3.2.1.03,6]octanyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;hydrate with MolForge

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Launch Full Analysis

Related Compounds

4-[8-(1-adamantyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid
CID 25214194
3-diethoxyphosphoryl-1-[8-(3-tricyclo[3.3.1.03,7]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one
CID 123346830
3-chloro-1-[(1R,5S)-9-cyclooctyl-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-one;3-chloro-1-[(1R,5S)-8-(3-tricyclo[3.3.1.03,7]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;methane
CID 159913870
4-[(5S)-8-(1-bicyclo[2.2.1]heptanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid
CID 146238879
2-[4-[(1R,5S)-9-[(1S,3S,5R,7S,9R)-9-methyl-5-tricyclo[5.2.1.03,9]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-1,2,4-triazine-3,5-dione
CID 154939888
diethyl (3S,4S)-1-[2-[[3-oxo-4-[(1R,5S)-9-(3-tricyclo[3.3.1.03,7]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]amino]ethyl]pyrrolidine-3,4-dicarboxylate
CID 59450929
(2S)-1-[4-[(1R,2R,5S,7S)-2-methyl-9-[(1S,3S,5R,7S)-9-methyl-5-tricyclo[5.2.1.03,9]decanyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid
CID 149426355
3-(2-aminoethylamino)-1-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)quinoxalin-2-one
CID 66819363
4-[(2R,4R)-1-(1-adamantyl)-2-ethylpiperidin-4-yl]-3-oxoquinoxaline-2-carboxylic acid
CID 66827764
[(1S,3R,5S)-3-(3-carboxy-2-oxoquinoxalin-1-yl)-8-cycloundecyl-8-azabicyclo[3.2.1]octan-1-yl]-methylidyneazanium
CID 163481848
3-(4-acetylpiperidin-1-yl)-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one
CID 118919113
methyl 1-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxalin-2-yl]amino]cyclohexane-1-carboxylate
CID 66819423

Frequently Asked Questions

What is the IUPAC name of 3-aminopolanyl-1-[(1R,5S)-8-(6-tricyclo[3.2.1.03,6]octanyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;hydrate?
The IUPAC name of 3-aminopolanyl-1-[(1R,5S)-8-(6-tricyclo[3.2.1.03,6]octanyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;hydrate (CID 149451605) is 3-aminopolanyl-1-[(1R,5S)-8-(6-tricyclo[3.2.1.03,6]octanyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;hydrate.
What is the SMILES notation for 3-aminopolanyl-1-[(1R,5S)-8-(6-tricyclo[3.2.1.03,6]octanyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;hydrate?
The canonical SMILES for 3-aminopolanyl-1-[(1R,5S)-8-(6-tricyclo[3.2.1.03,6]octanyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;hydrate is N[Po]c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C23CC4CC2CC3C4)c1=O.O.
What is the InChIKey of 3-aminopolanyl-1-[(1R,5S)-8-(6-tricyclo[3.2.1.03,6]octanyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;hydrate?
The InChIKey is QJJORAOKBNCHFS-NTDFBTMGSA-N. The full InChI is InChI=1S/C23H26N3O.H2N.H2O.Po/c27-22-13-24-20-3-1-2-4-21(20)25(22)19-10-17-5-6-18(11-19)26(17)23-12-14-7-15(23)9-16(23)8-14;;;/h1-4,14-19H,5-12H2;2*1H2;/q;-1;;+1/t14?,15?,16?,17-,18+,19?,23?;;;.
What are the key properties of 3-aminopolanyl-1-[(1R,5S)-8-(6-tricyclo[3.2.1.03,6]octanyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;hydrate?
3-aminopolanyl-1-[(1R,5S)-8-(6-tricyclo[3.2.1.03,6]octanyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;hydrate has a molecular weight of 603.52 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopolanyl-1-[(1R,5S)-8-(6-tricyclo[3.2.1.03,6]octanyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;hydrate is sourced from PubChem (CID 149451605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).