4-[7-amino-4-[[(2R)-2,3-dihydroxypropyl]amino]imidazo[1,2-a]quinoxalin-1-yl]-2-chloro-N-cyclopropylbenzamide

C23H23ClN6O3 — CID 89013449

IUPAC4-[7-amino-4-[[(2R)-2,3-dihydroxypropyl]amino]imidazo[1,2-a]quinoxalin-1-yl]-2-chloro-N-cyclopropylbenzamide
SMILESNc1ccc2c(c1)nc(NC[C@@H](O)CO)c1ncc(-c3ccc(C(=O)NC4CC4)c(Cl)c3)n12
InChIInChI=1S/C23H23ClN6O3/c24-17-7-12(1-5-16(17)23(33)28-14-3-4-14)20-10-27-22-21(26-9-15(32)11-31)29-18-8-13(25)2-6-19(18)30(20)22/h1-2,5-8,10,14-15,31-32H,3-4,9,11,25H2,(H,26,29)(H,28,33)/t15-/m1/s1
InChIKeyVNXKXSSMVFERMC-OAHLLOKOSA-N
MW466.93 g/mol
LogP2.44
Rot. Bonds7

About 4-[7-amino-4-[[(2R)-2,3-dihydroxypropyl]amino]imidazo[1,2-a]quinoxalin-1-yl]-2-chloro-N-cyclopropylbenzamide

4-[7-amino-4-[[(2R)-2,3-dihydroxypropyl]amino]imidazo[1,2-a]quinoxalin-1-yl]-2-chloro-N-cyclopropylbenzamide (PubChem CID 89013449) has the molecular formula C23H23ClN6O3 and a molecular weight of 466.93 g/mol. Its IUPAC name is 4-[7-amino-4-[[(2R)-2,3-dihydroxypropyl]amino]imidazo[1,2-a]quinoxalin-1-yl]-2-chloro-N-cyclopropylbenzamide.

Molecular Properties

Compound Name4-[7-amino-4-[[(2R)-2,3-dihydroxypropyl]amino]imidazo[1,2-a]quinoxalin-1-yl]-2-chloro-N-cyclopropylbenzamide
PubChem CID89013449
Molecular FormulaC23H23ClN6O3
Molecular Weight466.93 g/mol
Exact Mass466.15
IUPAC Name4-[7-amino-4-[[(2R)-2,3-dihydroxypropyl]amino]imidazo[1,2-a]quinoxalin-1-yl]-2-chloro-N-cyclopropylbenzamide
SMILESNc1ccc2c(c1)nc(NC[C@@H](O)CO)c1ncc(-c3ccc(C(=O)NC4CC4)c(Cl)c3)n12
InChIInChI=1S/C23H23ClN6O3/c24-17-7-12(1-5-16(17)23(33)28-14-3-4-14)20-10-27-22-21(26-9-15(32)11-31)29-18-8-13(25)2-6-19(18)30(20)22/h1-2,5-8,10,14-15,31-32H,3-4,9,11,25H2,(H,26,29)(H,28,33)/t15-/m1/s1
InChIKeyVNXKXSSMVFERMC-OAHLLOKOSA-N
XLogP2.44
TPSA137.80 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.93
LogP ≤ 52.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[7-amino-4-(propylamino)imidazo[1,2-a]quinoxalin-1-yl]-2-chloro-N-cyclopropylbenzamide
CID 89013596
N-cyclopropyl-4-[4-(2,3-dihydroxypropylamino)-7,8-dimethylimidazo[1,2-a]quinoxalin-1-yl]benzamide
CID 68761182
4-[4-(butylamino)-7,8-difluoroimidazo[1,2-a]quinoxalin-1-yl]-2-chloro-N-cyclopropylbenzamide
CID 66614359
2-chloro-4-[7-cyano-4-(pyridin-3-ylmethylamino)imidazo[1,2-a]quinoxalin-1-yl]-N-cyclopropylbenzamide
CID 68761298
tert-butyl N-[3-[[1-[3-chloro-4-(cyclopropylcarbamoyl)phenyl]-7-cyanoimidazo[1,2-a]quinoxalin-4-yl]amino]propyl]carbamate
CID 70331651
4-[7-amino-4-[(1-methylpyrazol-4-yl)methylamino]imidazo[1,2-a]quinoxalin-1-yl]-N-cyclopropylbenzamide
CID 89013593
2-chloro-N-cyclopropyl-4-[8-ethyl-7-methyl-4-[(1-methylpyrazol-3-yl)methylamino]imidazo[1,2-a]quinoxalin-1-yl]benzamide
CID 91360212
2-chloro-N-cyclopropyl-4-[8-(2-hydroxyethylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide
CID 123742329
2-chloro-N-cyclopropyl-4-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-6-yl]benzamide
CID 90256484
2-chloro-N-cyclopropyl-4-[6-(furan-3-yl)-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide
CID 57383248
N-cyclopropyl-4-[7,8-difluoro-4-(2-hydroxyethylamino)imidazo[1,2-a]quinoxalin-1-yl]benzamide
CID 66601742
4-[7-cyano-4-(2,2,2-trifluoroethylamino)imidazo[1,2-a]quinoxalin-1-yl]-N-cyclopropylbenzamide
CID 66601703

Frequently Asked Questions

What is the IUPAC name of 4-[7-amino-4-[[(2R)-2,3-dihydroxypropyl]amino]imidazo[1,2-a]quinoxalin-1-yl]-2-chloro-N-cyclopropylbenzamide?
The IUPAC name of 4-[7-amino-4-[[(2R)-2,3-dihydroxypropyl]amino]imidazo[1,2-a]quinoxalin-1-yl]-2-chloro-N-cyclopropylbenzamide (CID 89013449) is 4-[7-amino-4-[[(2R)-2,3-dihydroxypropyl]amino]imidazo[1,2-a]quinoxalin-1-yl]-2-chloro-N-cyclopropylbenzamide.
What is the SMILES notation for 4-[7-amino-4-[[(2R)-2,3-dihydroxypropyl]amino]imidazo[1,2-a]quinoxalin-1-yl]-2-chloro-N-cyclopropylbenzamide?
The canonical SMILES for 4-[7-amino-4-[[(2R)-2,3-dihydroxypropyl]amino]imidazo[1,2-a]quinoxalin-1-yl]-2-chloro-N-cyclopropylbenzamide is Nc1ccc2c(c1)nc(NC[C@@H](O)CO)c1ncc(-c3ccc(C(=O)NC4CC4)c(Cl)c3)n12.
What is the InChIKey of 4-[7-amino-4-[[(2R)-2,3-dihydroxypropyl]amino]imidazo[1,2-a]quinoxalin-1-yl]-2-chloro-N-cyclopropylbenzamide?
The InChIKey is VNXKXSSMVFERMC-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H23ClN6O3/c24-17-7-12(1-5-16(17)23(33)28-14-3-4-14)20-10-27-22-21(26-9-15(32)11-31)29-18-8-13(25)2-6-19(18)30(20)22/h1-2,5-8,10,14-15,31-32H,3-4,9,11,25H2,(H,26,29)(H,28,33)/t15-/m1/s1.
What are the key properties of 4-[7-amino-4-[[(2R)-2,3-dihydroxypropyl]amino]imidazo[1,2-a]quinoxalin-1-yl]-2-chloro-N-cyclopropylbenzamide?
4-[7-amino-4-[[(2R)-2,3-dihydroxypropyl]amino]imidazo[1,2-a]quinoxalin-1-yl]-2-chloro-N-cyclopropylbenzamide has a molecular weight of 466.93 g/mol, XLogP of 2.44, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-amino-4-[[(2R)-2,3-dihydroxypropyl]amino]imidazo[1,2-a]quinoxalin-1-yl]-2-chloro-N-cyclopropylbenzamide is sourced from PubChem (CID 89013449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).