N-methyl-3-[[2-[2-oxo-3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]quinoxalin-1-yl]acetyl]amino]benzamide

C28H33N5O3 — CID 98312366

IUPACN-methyl-3-[[2-[2-oxo-3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]quinoxalin-1-yl]acetyl]amino]benzamide
SMILESCNC(=O)c1cccc(NC(=O)Cn2c(=O)c(N3C[C@@]4(C)C[C@H]3CC(C)(C)C4)nc3ccccc32)c1
InChIInChI=1S/C28H33N5O3/c1-27(2)13-20-14-28(3,16-27)17-33(20)24-26(36)32(22-11-6-5-10-21(22)31-24)15-23(34)30-19-9-7-8-18(12-19)25(35)29-4/h5-12,20H,13-17H2,1-4H3,(H,29,35)(H,30,34)/t20-,28+/m1/s1
InChIKeyTXLPGFQREPNKAF-NGOKVRLYSA-N
MW487.60 g/mol
LogP3.80
Rot. Bonds5

About N-methyl-3-[[2-[2-oxo-3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]quinoxalin-1-yl]acetyl]amino]benzamide

N-methyl-3-[[2-[2-oxo-3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]quinoxalin-1-yl]acetyl]amino]benzamide (PubChem CID 98312366) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is N-methyl-3-[[2-[2-oxo-3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]quinoxalin-1-yl]acetyl]amino]benzamide.

Molecular Properties

Compound NameN-methyl-3-[[2-[2-oxo-3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]quinoxalin-1-yl]acetyl]amino]benzamide
PubChem CID98312366
Molecular FormulaC28H33N5O3
Molecular Weight487.60 g/mol
Exact Mass487.26
IUPAC NameN-methyl-3-[[2-[2-oxo-3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]quinoxalin-1-yl]acetyl]amino]benzamide
SMILESCNC(=O)c1cccc(NC(=O)Cn2c(=O)c(N3C[C@@]4(C)C[C@H]3CC(C)(C)C4)nc3ccccc32)c1
InChIInChI=1S/C28H33N5O3/c1-27(2)13-20-14-28(3,16-27)17-33(20)24-26(36)32(22-11-6-5-10-21(22)31-24)15-23(34)30-19-9-7-8-18(12-19)25(35)29-4/h5-12,20H,13-17H2,1-4H3,(H,29,35)(H,30,34)/t20-,28+/m1/s1
InChIKeyTXLPGFQREPNKAF-NGOKVRLYSA-N
XLogP3.80
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-methyl-3-[[2-[2-oxo-3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]quinoxalin-1-yl]acetyl]amino]benzamide with MolForge

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Related Compounds

N-methyl-3-[[2-(2-oxoquinoxalin-1-yl)acetyl]amino]benzamide
CID 18146174
N-(3-acetylphenyl)-2-(2-oxoquinoxalin-1-yl)acetamide
CID 2711463
2-[3-(2-acetamidophenyl)-2-oxoquinoxalin-1-yl]-N-(3-acetylphenyl)acetamide
CID 46367536
N-methyl-3-[[2-(4-oxocinnolin-1-yl)acetyl]amino]benzamide
CID 134008602
4-[[2-[2-(2-hydroxyethylamino)benzimidazol-1-yl]acetyl]amino]-N-methylbenzamide
CID 55503123
N-methyl-3-[4-[2-(3-methylsulfanylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]propanamide
CID 53129349
3-[[2-(azocan-1-yl)acetyl]amino]-N-methylbenzamide
CID 8679990
N-(3-chlorophenyl)-2-[2-(1-hydroxyethyl)benzimidazol-1-yl]acetamide
CID 112787812
N-methyl-N-[4-[2-(3-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]propanamide
CID 53097764
N-[[1-[2-(3-fluoroanilino)-2-oxoethyl]benzimidazol-2-yl]methyl]-3-methylbenzamide
CID 17029460
N-[[1-[2-(3-fluoroanilino)-2-oxoethyl]benzimidazol-2-yl]methyl]benzamide
CID 17029315
2-[3-[acetyl(ethyl)amino]-2-oxoquinoxalin-1-yl]-N-(3-fluorophenyl)acetamide
CID 53097796

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[[2-[2-oxo-3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]quinoxalin-1-yl]acetyl]amino]benzamide?
The IUPAC name of N-methyl-3-[[2-[2-oxo-3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]quinoxalin-1-yl]acetyl]amino]benzamide (CID 98312366) is N-methyl-3-[[2-[2-oxo-3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]quinoxalin-1-yl]acetyl]amino]benzamide.
What is the SMILES notation for N-methyl-3-[[2-[2-oxo-3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]quinoxalin-1-yl]acetyl]amino]benzamide?
The canonical SMILES for N-methyl-3-[[2-[2-oxo-3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]quinoxalin-1-yl]acetyl]amino]benzamide is CNC(=O)c1cccc(NC(=O)Cn2c(=O)c(N3C[C@@]4(C)C[C@H]3CC(C)(C)C4)nc3ccccc32)c1.
What is the InChIKey of N-methyl-3-[[2-[2-oxo-3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]quinoxalin-1-yl]acetyl]amino]benzamide?
The InChIKey is TXLPGFQREPNKAF-NGOKVRLYSA-N. The full InChI is InChI=1S/C28H33N5O3/c1-27(2)13-20-14-28(3,16-27)17-33(20)24-26(36)32(22-11-6-5-10-21(22)31-24)15-23(34)30-19-9-7-8-18(12-19)25(35)29-4/h5-12,20H,13-17H2,1-4H3,(H,29,35)(H,30,34)/t20-,28+/m1/s1.
What are the key properties of N-methyl-3-[[2-[2-oxo-3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]quinoxalin-1-yl]acetyl]amino]benzamide?
N-methyl-3-[[2-[2-oxo-3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]quinoxalin-1-yl]acetyl]amino]benzamide has a molecular weight of 487.60 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[[2-[2-oxo-3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]quinoxalin-1-yl]acetyl]amino]benzamide is sourced from PubChem (CID 98312366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).