tert-butyl N-[3-[[1-[3-chloro-4-(cyclopropylcarbamoyl)phenyl]-7-cyanoimidazo[1,2-a]quinoxalin-4-yl]amino]propyl]carbamate

C29H30ClN7O3 — CID 70331651

IUPACtert-butyl N-[3-[[1-[3-chloro-4-(cyclopropylcarbamoyl)phenyl]-7-cyanoimidazo[1,2-a]quinoxalin-4-yl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1nc2cc(C#N)ccc2n2c(-c3ccc(C(=O)NC4CC4)c(Cl)c3)cnc12
InChIInChI=1S/C29H30ClN7O3/c1-29(2,3)40-28(39)33-12-4-11-32-25-26-34-16-24(37(26)23-10-5-17(15-31)13-22(23)36-25)18-6-9-20(21(30)14-18)27(38)35-19-7-8-19/h5-6,9-10,13-14,16,19H,4,7-8,11-12H2,1-3H3,(H,32,36)(H,33,39)(H,35,38)
InChIKeyGPXFHVCLWAUDGZ-UHFFFAOYSA-N
MW560.06 g/mol
LogP5.29
Rot. Bonds8

About tert-butyl N-[3-[[1-[3-chloro-4-(cyclopropylcarbamoyl)phenyl]-7-cyanoimidazo[1,2-a]quinoxalin-4-yl]amino]propyl]carbamate

tert-butyl N-[3-[[1-[3-chloro-4-(cyclopropylcarbamoyl)phenyl]-7-cyanoimidazo[1,2-a]quinoxalin-4-yl]amino]propyl]carbamate (PubChem CID 70331651) has the molecular formula C29H30ClN7O3 and a molecular weight of 560.06 g/mol. Its IUPAC name is tert-butyl N-[3-[[1-[3-chloro-4-(cyclopropylcarbamoyl)phenyl]-7-cyanoimidazo[1,2-a]quinoxalin-4-yl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[1-[3-chloro-4-(cyclopropylcarbamoyl)phenyl]-7-cyanoimidazo[1,2-a]quinoxalin-4-yl]amino]propyl]carbamate
PubChem CID70331651
Molecular FormulaC29H30ClN7O3
Molecular Weight560.06 g/mol
Exact Mass559.21
IUPAC Nametert-butyl N-[3-[[1-[3-chloro-4-(cyclopropylcarbamoyl)phenyl]-7-cyanoimidazo[1,2-a]quinoxalin-4-yl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1nc2cc(C#N)ccc2n2c(-c3ccc(C(=O)NC4CC4)c(Cl)c3)cnc12
InChIInChI=1S/C29H30ClN7O3/c1-29(2,3)40-28(39)33-12-4-11-32-25-26-34-16-24(37(26)23-10-5-17(15-31)13-22(23)36-25)18-6-9-20(21(30)14-18)27(38)35-19-7-8-19/h5-6,9-10,13-14,16,19H,4,7-8,11-12H2,1-3H3,(H,32,36)(H,33,39)(H,35,38)
InChIKeyGPXFHVCLWAUDGZ-UHFFFAOYSA-N
XLogP5.29
TPSA133.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.06
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-[7-cyano-4-(pyridin-3-ylmethylamino)imidazo[1,2-a]quinoxalin-1-yl]-N-cyclopropylbenzamide
CID 68761298
4-[7-amino-4-(propylamino)imidazo[1,2-a]quinoxalin-1-yl]-2-chloro-N-cyclopropylbenzamide
CID 89013596
4-[4-(butylamino)-7,8-difluoroimidazo[1,2-a]quinoxalin-1-yl]-2-chloro-N-cyclopropylbenzamide
CID 66614359
4-[7-cyano-4-(2,2,2-trifluoroethylamino)imidazo[1,2-a]quinoxalin-1-yl]-N-cyclopropylbenzamide
CID 66601703
4-[7-amino-4-[[(2R)-2,3-dihydroxypropyl]amino]imidazo[1,2-a]quinoxalin-1-yl]-2-chloro-N-cyclopropylbenzamide
CID 89013449
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-(3-methoxypropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide
CID 57380549
4-[7-cyano-4-(furan-2-ylmethylamino)imidazo[1,2-a]quinoxalin-1-yl]-N-cyclopropylbenzamide;4-[7-cyano-4-[(1-methylpyrazol-3-yl)methylamino]imidazo[1,2-a]quinoxalin-1-yl]-N-cyclopropylbenzamide
CID 160849745
4-[8-(3-aminopropylamino)-6-(2-methylpyrazol-3-yl)imidazo[1,2-a]pyrazin-3-yl]-2-chloro-N-cyclopropylbenzamide
CID 57382825
2-chloro-N-cyclopropyl-4-[8-(2-hydroxyethylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide
CID 123742329
2-chloro-4-[8-(2-cyanoethylamino)imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropylbenzamide;2-chloro-N-cyclopropyl-4-[8-(2,2,3,3,3-pentafluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide
CID 158236123
N-cyclopropyl-4-[7,8-difluoro-4-(2-hydroxyethylamino)imidazo[1,2-a]quinoxalin-1-yl]benzamide
CID 66601742

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[1-[3-chloro-4-(cyclopropylcarbamoyl)phenyl]-7-cyanoimidazo[1,2-a]quinoxalin-4-yl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[1-[3-chloro-4-(cyclopropylcarbamoyl)phenyl]-7-cyanoimidazo[1,2-a]quinoxalin-4-yl]amino]propyl]carbamate (CID 70331651) is tert-butyl N-[3-[[1-[3-chloro-4-(cyclopropylcarbamoyl)phenyl]-7-cyanoimidazo[1,2-a]quinoxalin-4-yl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[1-[3-chloro-4-(cyclopropylcarbamoyl)phenyl]-7-cyanoimidazo[1,2-a]quinoxalin-4-yl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[1-[3-chloro-4-(cyclopropylcarbamoyl)phenyl]-7-cyanoimidazo[1,2-a]quinoxalin-4-yl]amino]propyl]carbamate is CC(C)(C)OC(=O)NCCCNc1nc2cc(C#N)ccc2n2c(-c3ccc(C(=O)NC4CC4)c(Cl)c3)cnc12.
What is the InChIKey of tert-butyl N-[3-[[1-[3-chloro-4-(cyclopropylcarbamoyl)phenyl]-7-cyanoimidazo[1,2-a]quinoxalin-4-yl]amino]propyl]carbamate?
The InChIKey is GPXFHVCLWAUDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN7O3/c1-29(2,3)40-28(39)33-12-4-11-32-25-26-34-16-24(37(26)23-10-5-17(15-31)13-22(23)36-25)18-6-9-20(21(30)14-18)27(38)35-19-7-8-19/h5-6,9-10,13-14,16,19H,4,7-8,11-12H2,1-3H3,(H,32,36)(H,33,39)(H,35,38).
What are the key properties of tert-butyl N-[3-[[1-[3-chloro-4-(cyclopropylcarbamoyl)phenyl]-7-cyanoimidazo[1,2-a]quinoxalin-4-yl]amino]propyl]carbamate?
tert-butyl N-[3-[[1-[3-chloro-4-(cyclopropylcarbamoyl)phenyl]-7-cyanoimidazo[1,2-a]quinoxalin-4-yl]amino]propyl]carbamate has a molecular weight of 560.06 g/mol, XLogP of 5.29, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[1-[3-chloro-4-(cyclopropylcarbamoyl)phenyl]-7-cyanoimidazo[1,2-a]quinoxalin-4-yl]amino]propyl]carbamate is sourced from PubChem (CID 70331651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).