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

C42H51N11O3 — CID 167504248

IUPAC6-[3-[(3R)-3-[[5-[[1-[6-(7-methoxyisoquinolin-6-yl)pyridazin-3-yl]pyrrolidin-3-yl]amino]-2,5-dimethylhexan-2-yl]-methylamino]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-2-methyl-1,3-benzoxazol-5-ol
SMILESCOc1cc2cnccc2cc1-c1ccc(N2CCC(NC(C)(C)CCC(C)(C)N(C)[C@@H]3CCN(c4ncc(-c5cc6oc(C)nc6cc5O)nn4)C3)C2)nn1
InChIInChI=1S/C42H51N11O3/c1-26-45-34-21-36(54)31(20-38(34)56-26)35-23-44-40(50-48-35)53-17-12-30(25-53)51(6)42(4,5)14-13-41(2,3)46-29-11-16-52(24-29)39-9-8-33(47-49-39)32-18-27-10-15-43-22-28(27)19-37(32)55-7/h8-10,15,18-23,29-30,46,54H,11-14,16-17,24-25H2,1-7H3/t29?,30-/m1/s1
InChIKeyJJBYGHASEPPZLG-BDCODIICSA-N
MW757.94 g/mol
LogP6.42
Rot. Bonds12

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

6-[3-[(3R)-3-[[5-[[1-[6-(7-methoxyisoquinolin-6-yl)pyridazin-3-yl]pyrrolidin-3-yl]amino]-2,5-dimethylhexan-2-yl]-methylamino]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-2-methyl-1,3-benzoxazol-5-ol (PubChem CID 167504248) has the molecular formula C42H51N11O3 and a molecular weight of 757.94 g/mol. Its IUPAC name is 6-[3-[(3R)-3-[[5-[[1-[6-(7-methoxyisoquinolin-6-yl)pyridazin-3-yl]pyrrolidin-3-yl]amino]-2,5-dimethylhexan-2-yl]-methylamino]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-2-methyl-1,3-benzoxazol-5-ol.

Molecular Properties

Compound Name6-[3-[(3R)-3-[[5-[[1-[6-(7-methoxyisoquinolin-6-yl)pyridazin-3-yl]pyrrolidin-3-yl]amino]-2,5-dimethylhexan-2-yl]-methylamino]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-2-methyl-1,3-benzoxazol-5-ol
PubChem CID167504248
Molecular FormulaC42H51N11O3
Molecular Weight757.94 g/mol
Exact Mass757.42
IUPAC Name6-[3-[(3R)-3-[[5-[[1-[6-(7-methoxyisoquinolin-6-yl)pyridazin-3-yl]pyrrolidin-3-yl]amino]-2,5-dimethylhexan-2-yl]-methylamino]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-2-methyl-1,3-benzoxazol-5-ol
SMILESCOc1cc2cnccc2cc1-c1ccc(N2CCC(NC(C)(C)CCC(C)(C)N(C)[C@@H]3CCN(c4ncc(-c5cc6oc(C)nc6cc5O)nn4)C3)C2)nn1
InChIInChI=1S/C42H51N11O3/c1-26-45-34-21-36(54)31(20-38(34)56-26)35-23-44-40(50-48-35)53-17-12-30(25-53)51(6)42(4,5)14-13-41(2,3)46-29-11-16-52(24-29)39-9-8-33(47-49-39)32-18-27-10-15-43-22-28(27)19-37(32)55-7/h8-10,15,18-23,29-30,46,54H,11-14,16-17,24-25H2,1-7H3/t29?,30-/m1/s1
InChIKeyJJBYGHASEPPZLG-BDCODIICSA-N
XLogP6.42
TPSA154.58 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500757.94
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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

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Related Compounds

methyl (2S)-1-[[5-(difluoromethoxy)-2-[3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-6-yl]methyl]pyrrolidine-2-carboxylate
CID 156788295
1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol;2-(1,3-benzoxazol-2-yl)phenol;3-hydroxypyridine-2-carboxamide;naphthalene-1,5-diol;nobelium;N-(2-oxo-1H-pyridin-4-yl)acetamide;phenol;3H-pteridin-4-one;3H-quinazolin-4-one;4-(1,2,4-triazol-1-yl)cyclohexa-1,3-dien-1-ol;7-(trifluoromethyl)-1H-quinolin-4-one
CID 158723844
1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol;2-(1,3-benzoxazol-2-yl)phenol;4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile;3-hydroxypyridine-2-carboxamide;naphthalene-1,5-diol;N-(2-oxo-1H-pyridin-4-yl)acetamide;3H-pteridin-4-one;3H-quinazolin-4-one;4-(1,2,4-triazol-1-yl)phenol;7-(trifluoromethyl)-1H-quinolin-4-one
CID 159568184
6-[7-[(3S,4S)-3-fluoro-2,2-dimethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol
CID 170630133
6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol
CID 170630134
6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-methoxy-1,3-benzoxazol-5-ol
CID 170630152
6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-5-methoxy-2-methyl-1,3-benzoxazole
CID 170630171
6-[7-(3-Fluoro-2,2,6,6-tetramethylpiperidin-4-yl)pyrrolo[2,3-c]pyridazin-3-yl]-5-methoxy-2-methyl-1,3-benzoxazole
CID 174278410
(2S)-1-[[5-(difluoromethoxy)-2-[6-methyl-5-(2-methylphenyl)-1-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-6-yl]methyl]pyrrolidine-2-carboxylic acid
CID 175360643
(2S)-1-[[5-(difluoromethoxy)-2-[3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-6-yl]methyl]pyrrolidine-2-carboxylic acid
CID 175360658
[5-(difluoromethoxy)-2-[3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-6-yl]methyl (2S)-pyrrolidine-2-carboxylate
CID 175360660
[6-[7-[(3R,4R)-3-fluoro-2,2-dimethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-yl] formate
CID 175988221

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(3R)-3-[[5-[[1-[6-(7-methoxyisoquinolin-6-yl)pyridazin-3-yl]pyrrolidin-3-yl]amino]-2,5-dimethylhexan-2-yl]-methylamino]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-2-methyl-1,3-benzoxazol-5-ol?
The IUPAC name of 6-[3-[(3R)-3-[[5-[[1-[6-(7-methoxyisoquinolin-6-yl)pyridazin-3-yl]pyrrolidin-3-yl]amino]-2,5-dimethylhexan-2-yl]-methylamino]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-2-methyl-1,3-benzoxazol-5-ol (CID 167504248) is 6-[3-[(3R)-3-[[5-[[1-[6-(7-methoxyisoquinolin-6-yl)pyridazin-3-yl]pyrrolidin-3-yl]amino]-2,5-dimethylhexan-2-yl]-methylamino]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-2-methyl-1,3-benzoxazol-5-ol.
What is the SMILES notation for 6-[3-[(3R)-3-[[5-[[1-[6-(7-methoxyisoquinolin-6-yl)pyridazin-3-yl]pyrrolidin-3-yl]amino]-2,5-dimethylhexan-2-yl]-methylamino]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-2-methyl-1,3-benzoxazol-5-ol?
The canonical SMILES for 6-[3-[(3R)-3-[[5-[[1-[6-(7-methoxyisoquinolin-6-yl)pyridazin-3-yl]pyrrolidin-3-yl]amino]-2,5-dimethylhexan-2-yl]-methylamino]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-2-methyl-1,3-benzoxazol-5-ol is COc1cc2cnccc2cc1-c1ccc(N2CCC(NC(C)(C)CCC(C)(C)N(C)[C@@H]3CCN(c4ncc(-c5cc6oc(C)nc6cc5O)nn4)C3)C2)nn1.
What is the InChIKey of 6-[3-[(3R)-3-[[5-[[1-[6-(7-methoxyisoquinolin-6-yl)pyridazin-3-yl]pyrrolidin-3-yl]amino]-2,5-dimethylhexan-2-yl]-methylamino]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-2-methyl-1,3-benzoxazol-5-ol?
The InChIKey is JJBYGHASEPPZLG-BDCODIICSA-N. The full InChI is InChI=1S/C42H51N11O3/c1-26-45-34-21-36(54)31(20-38(34)56-26)35-23-44-40(50-48-35)53-17-12-30(25-53)51(6)42(4,5)14-13-41(2,3)46-29-11-16-52(24-29)39-9-8-33(47-49-39)32-18-27-10-15-43-22-28(27)19-37(32)55-7/h8-10,15,18-23,29-30,46,54H,11-14,16-17,24-25H2,1-7H3/t29?,30-/m1/s1.
What are the key properties of 6-[3-[(3R)-3-[[5-[[1-[6-(7-methoxyisoquinolin-6-yl)pyridazin-3-yl]pyrrolidin-3-yl]amino]-2,5-dimethylhexan-2-yl]-methylamino]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-2-methyl-1,3-benzoxazol-5-ol?
6-[3-[(3R)-3-[[5-[[1-[6-(7-methoxyisoquinolin-6-yl)pyridazin-3-yl]pyrrolidin-3-yl]amino]-2,5-dimethylhexan-2-yl]-methylamino]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-2-methyl-1,3-benzoxazol-5-ol has a molecular weight of 757.94 g/mol, XLogP of 6.42, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(3R)-3-[[5-[[1-[6-(7-methoxyisoquinolin-6-yl)pyridazin-3-yl]pyrrolidin-3-yl]amino]-2,5-dimethylhexan-2-yl]-methylamino]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-2-methyl-1,3-benzoxazol-5-ol is sourced from PubChem (CID 167504248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).