(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;4-[[8-[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide

C55H72BrN13O4 — CID 162053526

About (3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;4-[[8-[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide

(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;4-[[8-[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 162053526) has the molecular formula C55H72BrN13O4 and a molecular weight of 1059.17 g/mol. Its IUPAC name is (3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;4-[[8-[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

• Compound Name: (3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;4-[[8-[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
• PubChem CID: 162053526
• Molecular Formula: C55H72BrN13O4
• Molecular Weight: 1059.17 g/mol
• Exact Mass: 1057.50
• IUPAC Name: (3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;4-[[8-[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
• SMILES: CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(Br)cccn4n3)cc2)CC1.CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(N5C[C@H]6CC(O)C[C@H]6C5)cccn4n3)cc2)CC1.OC1C[C@H]2CCC[C@H]2C1
• InChI: InChI=1S/C27H35N7O2.C20H23BrN6O.C8H14O/c1-31-12-9-22(10-13-31)32(2)26(36)18-5-7-21(8-6-18)28-27-29-25-24(4-3-11-34(25)30-27)33-16-19-14-23(35)15-20(19)17-33;1-25-12-9-16(10-13-25)26(2)19(28)14-5-7-15(8-6-14)22-20-23-18-17(21)4-3-11-27(18)24-20;9-8-4-6-2-1-3-7(6)5-8/h3-8,11,19-20,22-23,35H,9-10,12-17H2,1-2H3,(H,28,30);3-8,11,16H,9-10,12-13H2,1-2H3,(H,22,24);6-9H,1-5H2/t19-,20+,23?;;6-,7+,8?
• InChIKey: YYWDKYCEJPHCTB-WKWCSQICSA-N
• XLogP: 7.81
• TPSA: 175.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1059.17
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;4-[[8-[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?

The IUPAC name of (3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;4-[[8-[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide (CID 162053526) is (3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;4-[[8-[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide.

What is the SMILES notation for (3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;4-[[8-[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?

The canonical SMILES for (3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;4-[[8-[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide is CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(Br)cccn4n3)cc2)CC1.CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(N5C[C@H]6CC(O)C[C@H]6C5)cccn4n3)cc2)CC1.OC1C[C@H]2CCC[C@H]2C1.

What is the InChIKey of (3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;4-[[8-[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?

The InChIKey is YYWDKYCEJPHCTB-WKWCSQICSA-N. The full InChI is InChI=1S/C27H35N7O2.C20H23BrN6O.C8H14O/c1-31-12-9-22(10-13-31)32(2)26(36)18-5-7-21(8-6-18)28-27-29-25-24(4-3-11-34(25)30-27)33-16-19-14-23(35)15-20(19)17-33;1-25-12-9-16(10-13-25)26(2)19(28)14-5-7-15(8-6-14)22-20-23-18-17(21)4-3-11-27(18)24-20;9-8-4-6-2-1-3-7(6)5-8/h3-8,11,19-20,22-23,35H,9-10,12-17H2,1-2H3,(H,28,30);3-8,11,16H,9-10,12-13H2,1-2H3,(H,22,24);6-9H,1-5H2/t19-,20+,23?;;6-,7+,8?.

What are the key properties of (3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;4-[[8-[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?

(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;4-[[8-[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 1059.17 g/mol, XLogP of 7.81, 9 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;4-[[8-[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 162053526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).