4-[(2R,4R)-1-cyclooctyl-2-propylpiperidin-4-yl]-N-diethoxyphosphoryl-3-oxoquinoxaline-2-carboxamide

C29H45N4O5P — CID 89449737

IUPAC4-[(2R,4R)-1-cyclooctyl-2-propylpiperidin-4-yl]-N-diethoxyphosphoryl-3-oxoquinoxaline-2-carboxamide
SMILESCCC[C@@H]1C[C@H](n2c(=O)c(C(=O)NP(=O)(OCC)OCC)nc3ccccc32)CCN1C1CCCCCCC1
InChIInChI=1S/C29H45N4O5P/c1-4-14-23-21-24(19-20-32(23)22-15-10-8-7-9-11-16-22)33-26-18-13-12-17-25(26)30-27(29(33)35)28(34)31-39(36,37-5-2)38-6-3/h12-13,17-18,22-24H,4-11,14-16,19-21H2,1-3H3,(H,31,34,36)/t23-,24-/m1/s1
InChIKeyUGAUELIJMMSHOR-DNQXCXABSA-N
MW560.68 g/mol
LogP6.23
Rot. Bonds10

About 4-[(2R,4R)-1-cyclooctyl-2-propylpiperidin-4-yl]-N-diethoxyphosphoryl-3-oxoquinoxaline-2-carboxamide

4-[(2R,4R)-1-cyclooctyl-2-propylpiperidin-4-yl]-N-diethoxyphosphoryl-3-oxoquinoxaline-2-carboxamide (PubChem CID 89449737) has the molecular formula C29H45N4O5P and a molecular weight of 560.68 g/mol. Its IUPAC name is 4-[(2R,4R)-1-cyclooctyl-2-propylpiperidin-4-yl]-N-diethoxyphosphoryl-3-oxoquinoxaline-2-carboxamide.

Molecular Properties

Compound Name4-[(2R,4R)-1-cyclooctyl-2-propylpiperidin-4-yl]-N-diethoxyphosphoryl-3-oxoquinoxaline-2-carboxamide
PubChem CID89449737
Molecular FormulaC29H45N4O5P
Molecular Weight560.68 g/mol
Exact Mass560.31
IUPAC Name4-[(2R,4R)-1-cyclooctyl-2-propylpiperidin-4-yl]-N-diethoxyphosphoryl-3-oxoquinoxaline-2-carboxamide
SMILESCCC[C@@H]1C[C@H](n2c(=O)c(C(=O)NP(=O)(OCC)OCC)nc3ccccc32)CCN1C1CCCCCCC1
InChIInChI=1S/C29H45N4O5P/c1-4-14-23-21-24(19-20-32(23)22-15-10-8-7-9-11-16-22)33-26-18-13-12-17-25(26)30-27(29(33)35)28(34)31-39(36,37-5-2)38-6-3/h12-13,17-18,22-24H,4-11,14-16,19-21H2,1-3H3,(H,31,34,36)/t23-,24-/m1/s1
InChIKeyUGAUELIJMMSHOR-DNQXCXABSA-N
XLogP6.23
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.68
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[(2R,4R)-1-cyclooctyl-2-propylpiperidin-4-yl]-N-diethoxyphosphoryl-3-oxoquinoxaline-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-1-[4-[(2R,4R)-1-cyclohexyl-2-propylpiperidin-4-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid
CID 121354025
1-[(2R,4R)-1-[(5R)-3-bicyclo[3.3.1]nonanyl]-2-propylpiperidin-4-yl]-3-chloroquinoxalin-2-one
CID 89449823
(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 4-(9-cyclononyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxaline-2-carboxylate
CID 66819528
ethyl 4-[4-(9-cyclodecyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]-4-oxobutanoate
CID 123542648
4-(1-cyclooctylpiperidin-4-yl)-N-(2,3-dihydroxypropyl)-3-oxoquinoxaline-2-carboxamide
CID 59451176
sodium;4-[(1R,5S)-8-cyclononyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;ethyl 4-[(1R,5S)-8-cyclononyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;hydroxide
CID 157395332
ethyl 4-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate
CID 134250841
ethyl 4-[1-(1-cyclododecylpyrrolidin-2-yl)propan-2-yl]-3-oxoquinoxaline-2-carboxylate
CID 143769609
methyl 2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxaline-2-carbonyl]amino]propanoate
CID 66819187
4-[(2R,4R)-1-(1-adamantyl)-2-ethylpiperidin-4-yl]-3-oxoquinoxaline-2-carboxylic acid
CID 66827764
methyl 2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carbonyl]amino]-4-methylpentanoate
CID 59451185

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,4R)-1-cyclooctyl-2-propylpiperidin-4-yl]-N-diethoxyphosphoryl-3-oxoquinoxaline-2-carboxamide?
The IUPAC name of 4-[(2R,4R)-1-cyclooctyl-2-propylpiperidin-4-yl]-N-diethoxyphosphoryl-3-oxoquinoxaline-2-carboxamide (CID 89449737) is 4-[(2R,4R)-1-cyclooctyl-2-propylpiperidin-4-yl]-N-diethoxyphosphoryl-3-oxoquinoxaline-2-carboxamide.
What is the SMILES notation for 4-[(2R,4R)-1-cyclooctyl-2-propylpiperidin-4-yl]-N-diethoxyphosphoryl-3-oxoquinoxaline-2-carboxamide?
The canonical SMILES for 4-[(2R,4R)-1-cyclooctyl-2-propylpiperidin-4-yl]-N-diethoxyphosphoryl-3-oxoquinoxaline-2-carboxamide is CCC[C@@H]1C[C@H](n2c(=O)c(C(=O)NP(=O)(OCC)OCC)nc3ccccc32)CCN1C1CCCCCCC1.
What is the InChIKey of 4-[(2R,4R)-1-cyclooctyl-2-propylpiperidin-4-yl]-N-diethoxyphosphoryl-3-oxoquinoxaline-2-carboxamide?
The InChIKey is UGAUELIJMMSHOR-DNQXCXABSA-N. The full InChI is InChI=1S/C29H45N4O5P/c1-4-14-23-21-24(19-20-32(23)22-15-10-8-7-9-11-16-22)33-26-18-13-12-17-25(26)30-27(29(33)35)28(34)31-39(36,37-5-2)38-6-3/h12-13,17-18,22-24H,4-11,14-16,19-21H2,1-3H3,(H,31,34,36)/t23-,24-/m1/s1.
What are the key properties of 4-[(2R,4R)-1-cyclooctyl-2-propylpiperidin-4-yl]-N-diethoxyphosphoryl-3-oxoquinoxaline-2-carboxamide?
4-[(2R,4R)-1-cyclooctyl-2-propylpiperidin-4-yl]-N-diethoxyphosphoryl-3-oxoquinoxaline-2-carboxamide has a molecular weight of 560.68 g/mol, XLogP of 6.23, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,4R)-1-cyclooctyl-2-propylpiperidin-4-yl]-N-diethoxyphosphoryl-3-oxoquinoxaline-2-carboxamide is sourced from PubChem (CID 89449737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).