2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-3-methoxy-N-(1-methylcyclopropyl)sulfonylquinoxaline-6-carboxamide

C34H36Cl2N6O5S — CID 134411286

IUPAC2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-3-methoxy-N-(1-methylcyclopropyl)sulfonylquinoxaline-6-carboxamide
SMILESCOc1nc2cc(C(=O)NS(=O)(=O)C3(C)CC3)ccc2nc1N1C2CCC1CC(NCc1c(-c3c(Cl)cccc3Cl)noc1C1CC1)C2
InChIInChI=1S/C34H36Cl2N6O5S/c1-34(12-13-34)48(44,45)41-32(43)19-8-11-26-27(14-19)39-33(46-2)31(38-26)42-21-9-10-22(42)16-20(15-21)37-17-23-29(40-47-30(23)18-6-7-18)28-24(35)4-3-5-25(28)36/h3-5,8,11,14,18,20-22,37H,6-7,9-10,12-13,15-17H2,1-2H3,(H,41,43)
InChIKeyAZRLLZWADCHKPQ-UHFFFAOYSA-N
MW711.67 g/mol
LogP6.38
Rot. Bonds10

About 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-3-methoxy-N-(1-methylcyclopropyl)sulfonylquinoxaline-6-carboxamide

2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-3-methoxy-N-(1-methylcyclopropyl)sulfonylquinoxaline-6-carboxamide (PubChem CID 134411286) has the molecular formula C34H36Cl2N6O5S and a molecular weight of 711.67 g/mol. Its IUPAC name is 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-3-methoxy-N-(1-methylcyclopropyl)sulfonylquinoxaline-6-carboxamide.

Molecular Properties

Compound Name2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-3-methoxy-N-(1-methylcyclopropyl)sulfonylquinoxaline-6-carboxamide
PubChem CID134411286
Molecular FormulaC34H36Cl2N6O5S
Molecular Weight711.67 g/mol
Exact Mass710.18
IUPAC Name2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-3-methoxy-N-(1-methylcyclopropyl)sulfonylquinoxaline-6-carboxamide
SMILESCOc1nc2cc(C(=O)NS(=O)(=O)C3(C)CC3)ccc2nc1N1C2CCC1CC(NCc1c(-c3c(Cl)cccc3Cl)noc1C1CC1)C2
InChIInChI=1S/C34H36Cl2N6O5S/c1-34(12-13-34)48(44,45)41-32(43)19-8-11-26-27(14-19)39-33(46-2)31(38-26)42-21-9-10-22(42)16-20(15-21)37-17-23-29(40-47-30(23)18-6-7-18)28-24(35)4-3-5-25(28)36/h3-5,8,11,14,18,20-22,37H,6-7,9-10,12-13,15-17H2,1-2H3,(H,41,43)
InChIKeyAZRLLZWADCHKPQ-UHFFFAOYSA-N
XLogP6.38
TPSA139.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.67
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-3-methoxy-N-(1-methylcyclopropyl)sulfonylquinoxaline-6-carboxamide with MolForge

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Related Compounds

2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-4-methyl-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide
CID 134411303
2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-3-oxo-4,8-diazatricyclo[3.3.1.02,7]nonan-8-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide
CID 134416813
2-[3-[(5-cyclopropyl-3-spiro[2.5]octan-6-yl-1,2-oxazol-4-yl)methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide
CID 134411330
2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methylamino]-6-azabicyclo[3.1.1]heptan-6-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide
CID 134416957
[2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazol-6-yl]methanol;methyl 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylate
CID 162076841
2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-7-methyl-N-piperidin-1-ylsulfonyl-1,3-benzothiazole-6-carboxamide
CID 134411291
2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-N-piperidin-1-ylsulfonyl-1,3-benzothiazole-6-carboxamide
CID 134411289
2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(dimethylsulfamoyl)-4-fluoro-1,3-benzothiazole-6-carboxamide
CID 134411231
2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl-methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-N-cyclopropylsulfonyl-1,3-benzothiazole-6-carboxamide
CID 134411205
2-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methylamino]piperidin-1-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide
CID 134415255
4-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-3-methylbenzoic acid
CID 134528902
2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid
CID 134411273

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-3-methoxy-N-(1-methylcyclopropyl)sulfonylquinoxaline-6-carboxamide?
The IUPAC name of 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-3-methoxy-N-(1-methylcyclopropyl)sulfonylquinoxaline-6-carboxamide (CID 134411286) is 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-3-methoxy-N-(1-methylcyclopropyl)sulfonylquinoxaline-6-carboxamide.
What is the SMILES notation for 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-3-methoxy-N-(1-methylcyclopropyl)sulfonylquinoxaline-6-carboxamide?
The canonical SMILES for 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-3-methoxy-N-(1-methylcyclopropyl)sulfonylquinoxaline-6-carboxamide is COc1nc2cc(C(=O)NS(=O)(=O)C3(C)CC3)ccc2nc1N1C2CCC1CC(NCc1c(-c3c(Cl)cccc3Cl)noc1C1CC1)C2.
What is the InChIKey of 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-3-methoxy-N-(1-methylcyclopropyl)sulfonylquinoxaline-6-carboxamide?
The InChIKey is AZRLLZWADCHKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36Cl2N6O5S/c1-34(12-13-34)48(44,45)41-32(43)19-8-11-26-27(14-19)39-33(46-2)31(38-26)42-21-9-10-22(42)16-20(15-21)37-17-23-29(40-47-30(23)18-6-7-18)28-24(35)4-3-5-25(28)36/h3-5,8,11,14,18,20-22,37H,6-7,9-10,12-13,15-17H2,1-2H3,(H,41,43).
What are the key properties of 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-3-methoxy-N-(1-methylcyclopropyl)sulfonylquinoxaline-6-carboxamide?
2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-3-methoxy-N-(1-methylcyclopropyl)sulfonylquinoxaline-6-carboxamide has a molecular weight of 711.67 g/mol, XLogP of 6.38, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-3-methoxy-N-(1-methylcyclopropyl)sulfonylquinoxaline-6-carboxamide is sourced from PubChem (CID 134411286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).