5-[6-[3-[[5-[[1-[6-(5-hydroxy-2,7-dimethyl-1,3-benzoxazol-6-yl)pyridazin-3-yl]pyrrolidin-3-yl]amino]-2,5-dimethylhexan-2-yl]amino]pyrrolidin-1-yl]pyridazin-3-yl]-2-methyl-[1,3]oxazolo[5,4-b]pyridin-6-ol

C40H49N11O4 — CID 167504134

About 5-[6-[3-[[5-[[1-[6-(5-hydroxy-2,7-dimethyl-1,3-benzoxazol-6-yl)pyridazin-3-yl]pyrrolidin-3-yl]amino]-2,5-dimethylhexan-2-yl]amino]pyrrolidin-1-yl]pyridazin-3-yl]-2-methyl-[1,3]oxazolo[5,4-b]pyridin-6-ol

5-[6-[3-[[5-[[1-[6-(5-hydroxy-2,7-dimethyl-1,3-benzoxazol-6-yl)pyridazin-3-yl]pyrrolidin-3-yl]amino]-2,5-dimethylhexan-2-yl]amino]pyrrolidin-1-yl]pyridazin-3-yl]-2-methyl-[1,3]oxazolo[5,4-b]pyridin-6-ol (PubChem CID 167504134) has the molecular formula C40H49N11O4 and a molecular weight of 747.91 g/mol. Its IUPAC name is 5-[6-[3-[[5-[[1-[6-(5-hydroxy-2,7-dimethyl-1,3-benzoxazol-6-yl)pyridazin-3-yl]pyrrolidin-3-yl]amino]-2,5-dimethylhexan-2-yl]amino]pyrrolidin-1-yl]pyridazin-3-yl]-2-methyl-[1,3]oxazolo[5,4-b]pyridin-6-ol.

Molecular Properties

• Compound Name: 5-[6-[3-[[5-[[1-[6-(5-hydroxy-2,7-dimethyl-1,3-benzoxazol-6-yl)pyridazin-3-yl]pyrrolidin-3-yl]amino]-2,5-dimethylhexan-2-yl]amino]pyrrolidin-1-yl]pyridazin-3-yl]-2-methyl-[1,3]oxazolo[5,4-b]pyridin-6-ol
• PubChem CID: 167504134
• Molecular Formula: C40H49N11O4
• Molecular Weight: 747.91 g/mol
• Exact Mass: 747.40
• IUPAC Name: 5-[6-[3-[[5-[[1-[6-(5-hydroxy-2,7-dimethyl-1,3-benzoxazol-6-yl)pyridazin-3-yl]pyrrolidin-3-yl]amino]-2,5-dimethylhexan-2-yl]amino]pyrrolidin-1-yl]pyridazin-3-yl]-2-methyl-[1,3]oxazolo[5,4-b]pyridin-6-ol
• SMILES: Cc1nc2cc(O)c(-c3ccc(N4CCC(NC(C)(C)CCC(C)(C)NC5CCN(c6ccc(-c7c(O)cc8nc(C)oc8c7C)nn6)C5)C4)nn3)nc2o1
• InChI: InChI=1S/C40H49N11O4/c1-22-35(31(52)18-29-37(22)54-23(2)41-29)27-8-10-33(48-46-27)50-16-12-25(20-50)44-39(4,5)14-15-40(6,7)45-26-13-17-51(21-26)34-11-9-28(47-49-34)36-32(53)19-30-38(43-36)55-24(3)42-30/h8-11,18-19,25-26,44-45,52-53H,12-17,20-21H2,1-7H3
• InChIKey: GLVWOUJIRLDYNQ-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 187.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	747.91
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 5-[6-[3-[[5-[[1-[6-(5-hydroxy-2,7-dimethyl-1,3-benzoxazol-6-yl)pyridazin-3-yl]pyrrolidin-3-yl]amino]-2,5-dimethylhexan-2-yl]amino]pyrrolidin-1-yl]pyridazin-3-yl]-2-methyl-[1,3]oxazolo[5,4-b]pyridin-6-ol?

The IUPAC name of 5-[6-[3-[[5-[[1-[6-(5-hydroxy-2,7-dimethyl-1,3-benzoxazol-6-yl)pyridazin-3-yl]pyrrolidin-3-yl]amino]-2,5-dimethylhexan-2-yl]amino]pyrrolidin-1-yl]pyridazin-3-yl]-2-methyl-[1,3]oxazolo[5,4-b]pyridin-6-ol (CID 167504134) is 5-[6-[3-[[5-[[1-[6-(5-hydroxy-2,7-dimethyl-1,3-benzoxazol-6-yl)pyridazin-3-yl]pyrrolidin-3-yl]amino]-2,5-dimethylhexan-2-yl]amino]pyrrolidin-1-yl]pyridazin-3-yl]-2-methyl-[1,3]oxazolo[5,4-b]pyridin-6-ol.

What is the SMILES notation for 5-[6-[3-[[5-[[1-[6-(5-hydroxy-2,7-dimethyl-1,3-benzoxazol-6-yl)pyridazin-3-yl]pyrrolidin-3-yl]amino]-2,5-dimethylhexan-2-yl]amino]pyrrolidin-1-yl]pyridazin-3-yl]-2-methyl-[1,3]oxazolo[5,4-b]pyridin-6-ol?

The canonical SMILES for 5-[6-[3-[[5-[[1-[6-(5-hydroxy-2,7-dimethyl-1,3-benzoxazol-6-yl)pyridazin-3-yl]pyrrolidin-3-yl]amino]-2,5-dimethylhexan-2-yl]amino]pyrrolidin-1-yl]pyridazin-3-yl]-2-methyl-[1,3]oxazolo[5,4-b]pyridin-6-ol is Cc1nc2cc(O)c(-c3ccc(N4CCC(NC(C)(C)CCC(C)(C)NC5CCN(c6ccc(-c7c(O)cc8nc(C)oc8c7C)nn6)C5)C4)nn3)nc2o1.

What is the InChIKey of 5-[6-[3-[[5-[[1-[6-(5-hydroxy-2,7-dimethyl-1,3-benzoxazol-6-yl)pyridazin-3-yl]pyrrolidin-3-yl]amino]-2,5-dimethylhexan-2-yl]amino]pyrrolidin-1-yl]pyridazin-3-yl]-2-methyl-[1,3]oxazolo[5,4-b]pyridin-6-ol?

The InChIKey is GLVWOUJIRLDYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49N11O4/c1-22-35(31(52)18-29-37(22)54-23(2)41-29)27-8-10-33(48-46-27)50-16-12-25(20-50)44-39(4,5)14-15-40(6,7)45-26-13-17-51(21-26)34-11-9-28(47-49-34)36-32(53)19-30-38(43-36)55-24(3)42-30/h8-11,18-19,25-26,44-45,52-53H,12-17,20-21H2,1-7H3.

What are the key properties of 5-[6-[3-[[5-[[1-[6-(5-hydroxy-2,7-dimethyl-1,3-benzoxazol-6-yl)pyridazin-3-yl]pyrrolidin-3-yl]amino]-2,5-dimethylhexan-2-yl]amino]pyrrolidin-1-yl]pyridazin-3-yl]-2-methyl-[1,3]oxazolo[5,4-b]pyridin-6-ol?

5-[6-[3-[[5-[[1-[6-(5-hydroxy-2,7-dimethyl-1,3-benzoxazol-6-yl)pyridazin-3-yl]pyrrolidin-3-yl]amino]-2,5-dimethylhexan-2-yl]amino]pyrrolidin-1-yl]pyridazin-3-yl]-2-methyl-[1,3]oxazolo[5,4-b]pyridin-6-ol has a molecular weight of 747.91 g/mol, XLogP of 5.99, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[3-[[5-[[1-[6-(5-hydroxy-2,7-dimethyl-1,3-benzoxazol-6-yl)pyridazin-3-yl]pyrrolidin-3-yl]amino]-2,5-dimethylhexan-2-yl]amino]pyrrolidin-1-yl]pyridazin-3-yl]-2-methyl-[1,3]oxazolo[5,4-b]pyridin-6-ol is sourced from PubChem (CID 167504134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).