6-[6-[(3R)-3-[[5-[[1-[6-(7-hydroxyisoquinolin-6-yl)pyridazin-3-yl]pyrrolidin-3-yl]amino]-2,5-dimethylhexan-2-yl]amino]pyrrolidin-1-yl]-1,2,4-triazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol

C40H47N11O3 — CID 167503983

IUPAC6-[6-[(3R)-3-[[5-[[1-[6-(7-hydroxyisoquinolin-6-yl)pyridazin-3-yl]pyrrolidin-3-yl]amino]-2,5-dimethylhexan-2-yl]amino]pyrrolidin-1-yl]-1,2,4-triazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol
SMILESCc1nc2cc(O)c(-c3ncc(N4CC[C@@H](NC(C)(C)CCC(C)(C)NC5CCN(c6ccc(-c7cc8ccncc8cc7O)nn6)C5)C4)nn3)cc2o1
InChIInChI=1S/C40H47N11O3/c1-24-43-32-19-34(53)30(18-35(32)54-24)38-42-21-37(48-49-38)51-15-10-28(23-51)45-40(4,5)12-11-39(2,3)44-27-9-14-50(22-27)36-7-6-31(46-47-36)29-16-25-8-13-41-20-26(25)17-33(29)52/h6-8,13,16-21,27-28,44-45,52-53H,9-12,14-15,22-23H2,1-5H3/t27?,28-/m1/s1
InChIKeyUMVYDULVBMJLJM-PLYLYKGUSA-N
MW729.89 g/mol
LogP5.78
Rot. Bonds11

About 6-[6-[(3R)-3-[[5-[[1-[6-(7-hydroxyisoquinolin-6-yl)pyridazin-3-yl]pyrrolidin-3-yl]amino]-2,5-dimethylhexan-2-yl]amino]pyrrolidin-1-yl]-1,2,4-triazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol

6-[6-[(3R)-3-[[5-[[1-[6-(7-hydroxyisoquinolin-6-yl)pyridazin-3-yl]pyrrolidin-3-yl]amino]-2,5-dimethylhexan-2-yl]amino]pyrrolidin-1-yl]-1,2,4-triazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol (PubChem CID 167503983) has the molecular formula C40H47N11O3 and a molecular weight of 729.89 g/mol. Its IUPAC name is 6-[6-[(3R)-3-[[5-[[1-[6-(7-hydroxyisoquinolin-6-yl)pyridazin-3-yl]pyrrolidin-3-yl]amino]-2,5-dimethylhexan-2-yl]amino]pyrrolidin-1-yl]-1,2,4-triazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol.

Molecular Properties

Compound Name6-[6-[(3R)-3-[[5-[[1-[6-(7-hydroxyisoquinolin-6-yl)pyridazin-3-yl]pyrrolidin-3-yl]amino]-2,5-dimethylhexan-2-yl]amino]pyrrolidin-1-yl]-1,2,4-triazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol
PubChem CID167503983
Molecular FormulaC40H47N11O3
Molecular Weight729.89 g/mol
Exact Mass729.39
IUPAC Name6-[6-[(3R)-3-[[5-[[1-[6-(7-hydroxyisoquinolin-6-yl)pyridazin-3-yl]pyrrolidin-3-yl]amino]-2,5-dimethylhexan-2-yl]amino]pyrrolidin-1-yl]-1,2,4-triazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol
SMILESCc1nc2cc(O)c(-c3ncc(N4CC[C@@H](NC(C)(C)CCC(C)(C)NC5CCN(c6ccc(-c7cc8ccncc8cc7O)nn6)C5)C4)nn3)cc2o1
InChIInChI=1S/C40H47N11O3/c1-24-43-32-19-34(53)30(18-35(32)54-24)38-42-21-37(48-49-38)51-15-10-28(23-51)45-40(4,5)12-11-39(2,3)44-27-9-14-50(22-27)36-7-6-31(46-47-36)29-16-25-8-13-41-20-26(25)17-33(29)52/h6-8,13,16-21,27-28,44-45,52-53H,9-12,14-15,22-23H2,1-5H3/t27?,28-/m1/s1
InChIKeyUMVYDULVBMJLJM-PLYLYKGUSA-N
XLogP5.78
TPSA174.37 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500729.89
LogP ≤ 55.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 6-[6-[(3R)-3-[[5-[[1-[6-(7-hydroxyisoquinolin-6-yl)pyridazin-3-yl]pyrrolidin-3-yl]amino]-2,5-dimethylhexan-2-yl]amino]pyrrolidin-1-yl]-1,2,4-triazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[(3R)-3-[[5-[[1-[6-(7-hydroxyisoquinolin-6-yl)pyridazin-3-yl]pyrrolidin-3-yl]amino]-2,5-dimethylhexan-2-yl]amino]pyrrolidin-1-yl]-1,2,4-triazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol?
The IUPAC name of 6-[6-[(3R)-3-[[5-[[1-[6-(7-hydroxyisoquinolin-6-yl)pyridazin-3-yl]pyrrolidin-3-yl]amino]-2,5-dimethylhexan-2-yl]amino]pyrrolidin-1-yl]-1,2,4-triazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol (CID 167503983) is 6-[6-[(3R)-3-[[5-[[1-[6-(7-hydroxyisoquinolin-6-yl)pyridazin-3-yl]pyrrolidin-3-yl]amino]-2,5-dimethylhexan-2-yl]amino]pyrrolidin-1-yl]-1,2,4-triazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol.
What is the SMILES notation for 6-[6-[(3R)-3-[[5-[[1-[6-(7-hydroxyisoquinolin-6-yl)pyridazin-3-yl]pyrrolidin-3-yl]amino]-2,5-dimethylhexan-2-yl]amino]pyrrolidin-1-yl]-1,2,4-triazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol?
The canonical SMILES for 6-[6-[(3R)-3-[[5-[[1-[6-(7-hydroxyisoquinolin-6-yl)pyridazin-3-yl]pyrrolidin-3-yl]amino]-2,5-dimethylhexan-2-yl]amino]pyrrolidin-1-yl]-1,2,4-triazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol is Cc1nc2cc(O)c(-c3ncc(N4CC[C@@H](NC(C)(C)CCC(C)(C)NC5CCN(c6ccc(-c7cc8ccncc8cc7O)nn6)C5)C4)nn3)cc2o1.
What is the InChIKey of 6-[6-[(3R)-3-[[5-[[1-[6-(7-hydroxyisoquinolin-6-yl)pyridazin-3-yl]pyrrolidin-3-yl]amino]-2,5-dimethylhexan-2-yl]amino]pyrrolidin-1-yl]-1,2,4-triazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol?
The InChIKey is UMVYDULVBMJLJM-PLYLYKGUSA-N. The full InChI is InChI=1S/C40H47N11O3/c1-24-43-32-19-34(53)30(18-35(32)54-24)38-42-21-37(48-49-38)51-15-10-28(23-51)45-40(4,5)12-11-39(2,3)44-27-9-14-50(22-27)36-7-6-31(46-47-36)29-16-25-8-13-41-20-26(25)17-33(29)52/h6-8,13,16-21,27-28,44-45,52-53H,9-12,14-15,22-23H2,1-5H3/t27?,28-/m1/s1.
What are the key properties of 6-[6-[(3R)-3-[[5-[[1-[6-(7-hydroxyisoquinolin-6-yl)pyridazin-3-yl]pyrrolidin-3-yl]amino]-2,5-dimethylhexan-2-yl]amino]pyrrolidin-1-yl]-1,2,4-triazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol?
6-[6-[(3R)-3-[[5-[[1-[6-(7-hydroxyisoquinolin-6-yl)pyridazin-3-yl]pyrrolidin-3-yl]amino]-2,5-dimethylhexan-2-yl]amino]pyrrolidin-1-yl]-1,2,4-triazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol has a molecular weight of 729.89 g/mol, XLogP of 5.78, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[(3R)-3-[[5-[[1-[6-(7-hydroxyisoquinolin-6-yl)pyridazin-3-yl]pyrrolidin-3-yl]amino]-2,5-dimethylhexan-2-yl]amino]pyrrolidin-1-yl]-1,2,4-triazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol is sourced from PubChem (CID 167503983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).