1-[(2R,4R)-1-[(5R)-3-bicyclo[3.3.1]nonanyl]-2-propylpiperidin-4-yl]-3-chloroquinoxalin-2-one

C25H34ClN3O — CID 89449823

IUPAC1-[(2R,4R)-1-[(5R)-3-bicyclo[3.3.1]nonanyl]-2-propylpiperidin-4-yl]-3-chloroquinoxalin-2-one
SMILESCCC[C@@H]1C[C@H](n2c(=O)c(Cl)nc3ccccc32)CCN1C1CC2CCC[C@H](C2)C1
InChIInChI=1S/C25H34ClN3O/c1-2-6-19-16-20(29-23-10-4-3-9-22(23)27-24(26)25(29)30)11-12-28(19)21-14-17-7-5-8-18(13-17)15-21/h3-4,9-10,17-21H,2,5-8,11-16H2,1H3/t17-,18?,19-,20-,21?/m1/s1
InChIKeyDWYMNRDHFSONRU-YWAISFQCSA-N
MW428.02 g/mol
LogP5.82
Rot. Bonds4

About 1-[(2R,4R)-1-[(5R)-3-bicyclo[3.3.1]nonanyl]-2-propylpiperidin-4-yl]-3-chloroquinoxalin-2-one

1-[(2R,4R)-1-[(5R)-3-bicyclo[3.3.1]nonanyl]-2-propylpiperidin-4-yl]-3-chloroquinoxalin-2-one (PubChem CID 89449823) has the molecular formula C25H34ClN3O and a molecular weight of 428.02 g/mol. Its IUPAC name is 1-[(2R,4R)-1-[(5R)-3-bicyclo[3.3.1]nonanyl]-2-propylpiperidin-4-yl]-3-chloroquinoxalin-2-one.

Molecular Properties

Compound Name1-[(2R,4R)-1-[(5R)-3-bicyclo[3.3.1]nonanyl]-2-propylpiperidin-4-yl]-3-chloroquinoxalin-2-one
PubChem CID89449823
Molecular FormulaC25H34ClN3O
Molecular Weight428.02 g/mol
Exact Mass427.24
IUPAC Name1-[(2R,4R)-1-[(5R)-3-bicyclo[3.3.1]nonanyl]-2-propylpiperidin-4-yl]-3-chloroquinoxalin-2-one
SMILESCCC[C@@H]1C[C@H](n2c(=O)c(Cl)nc3ccccc32)CCN1C1CC2CCC[C@H](C2)C1
InChIInChI=1S/C25H34ClN3O/c1-2-6-19-16-20(29-23-10-4-3-9-22(23)27-24(26)25(29)30)11-12-28(19)21-14-17-7-5-8-18(13-17)15-21/h3-4,9-10,17-21H,2,5-8,11-16H2,1H3/t17-,18?,19-,20-,21?/m1/s1
InChIKeyDWYMNRDHFSONRU-YWAISFQCSA-N
XLogP5.82
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.02
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(2R,4R)-1-[(5R)-3-bicyclo[3.3.1]nonanyl]-2-propylpiperidin-4-yl]-3-chloroquinoxalin-2-one with MolForge

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Related Compounds

4-[(2R,4R)-1-cyclooctyl-2-propylpiperidin-4-yl]-N-diethoxyphosphoryl-3-oxoquinoxaline-2-carboxamide
CID 89449737
(2S)-1-[4-[(2R,4R)-1-cyclohexyl-2-propylpiperidin-4-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid
CID 121354025
(4E)-4-ethoxyimino-4-[4-[(2R,4R)-1-[(1R,3S)-3-[(2R)-2-methylbutyl]cyclohexyl]-2-propylpiperidin-4-yl]-3-oxoquinoxalin-2-yl]butanoic acid
CID 90268348
ethyl 2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetate
CID 90264732
ethyl 2-[4-[(1R,5S)-9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetate
CID 90264723
4-[(2R,4R)-1-(1-adamantyl)-2-ethylpiperidin-4-yl]-3-oxoquinoxaline-2-carboxylic acid
CID 66827764
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
methyl 2-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetate
CID 140646019
ethyl 2-[4-[(1S,5R,6R)-8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]acetate
CID 118329621
ethyl 4-[4-[(1S,5R)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-4-oxobutanoate
CID 90255440
(4E)-4-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-ethoxyiminobutanoic acid
CID 76901684
ethyl 4-[4-[(1S,5R,6R)-8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]-4-oxobutanoate
CID 118329537

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R)-1-[(5R)-3-bicyclo[3.3.1]nonanyl]-2-propylpiperidin-4-yl]-3-chloroquinoxalin-2-one?
The IUPAC name of 1-[(2R,4R)-1-[(5R)-3-bicyclo[3.3.1]nonanyl]-2-propylpiperidin-4-yl]-3-chloroquinoxalin-2-one (CID 89449823) is 1-[(2R,4R)-1-[(5R)-3-bicyclo[3.3.1]nonanyl]-2-propylpiperidin-4-yl]-3-chloroquinoxalin-2-one.
What is the SMILES notation for 1-[(2R,4R)-1-[(5R)-3-bicyclo[3.3.1]nonanyl]-2-propylpiperidin-4-yl]-3-chloroquinoxalin-2-one?
The canonical SMILES for 1-[(2R,4R)-1-[(5R)-3-bicyclo[3.3.1]nonanyl]-2-propylpiperidin-4-yl]-3-chloroquinoxalin-2-one is CCC[C@@H]1C[C@H](n2c(=O)c(Cl)nc3ccccc32)CCN1C1CC2CCC[C@H](C2)C1.
What is the InChIKey of 1-[(2R,4R)-1-[(5R)-3-bicyclo[3.3.1]nonanyl]-2-propylpiperidin-4-yl]-3-chloroquinoxalin-2-one?
The InChIKey is DWYMNRDHFSONRU-YWAISFQCSA-N. The full InChI is InChI=1S/C25H34ClN3O/c1-2-6-19-16-20(29-23-10-4-3-9-22(23)27-24(26)25(29)30)11-12-28(19)21-14-17-7-5-8-18(13-17)15-21/h3-4,9-10,17-21H,2,5-8,11-16H2,1H3/t17-,18?,19-,20-,21?/m1/s1.
What are the key properties of 1-[(2R,4R)-1-[(5R)-3-bicyclo[3.3.1]nonanyl]-2-propylpiperidin-4-yl]-3-chloroquinoxalin-2-one?
1-[(2R,4R)-1-[(5R)-3-bicyclo[3.3.1]nonanyl]-2-propylpiperidin-4-yl]-3-chloroquinoxalin-2-one has a molecular weight of 428.02 g/mol, XLogP of 5.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R)-1-[(5R)-3-bicyclo[3.3.1]nonanyl]-2-propylpiperidin-4-yl]-3-chloroquinoxalin-2-one is sourced from PubChem (CID 89449823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).