1-[7-[4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione

C36H40N10O3 — CID 170625686

About 1-[7-[4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione

1-[7-[4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 170625686) has the molecular formula C36H40N10O3 and a molecular weight of 660.78 g/mol. Its IUPAC name is 1-[7-[4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[7-[4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 170625686
• Molecular Formula: C36H40N10O3
• Molecular Weight: 660.78 g/mol
• Exact Mass: 660.33
• IUPAC Name: 1-[7-[4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
• SMILES: Cn1nc(N2CCC(=O)NC2=O)c2cccc(C3CCC(N4CCC(n5cc(-c6cc(-c7ccccc7O)nnc6N)cn5)CC4)CC3)c21
• InChI: InChI=1S/C36H40N10O3/c1-43-33-26(6-4-7-28(33)35(42-43)45-18-15-32(48)39-36(45)49)22-9-11-24(12-10-22)44-16-13-25(14-17-44)46-21-23(20-38-46)29-19-30(40-41-34(29)37)27-5-2-3-8-31(27)47/h2-8,19-22,24-25,47H,9-18H2,1H3,(H2,37,41)(H,39,48,49)
• InChIKey: PLEWPFGLPAUJQH-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 160.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.78
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[7-[4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[7-[4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (CID 170625686) is 1-[7-[4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[7-[4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[7-[4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione is Cn1nc(N2CCC(=O)NC2=O)c2cccc(C3CCC(N4CCC(n5cc(-c6cc(-c7ccccc7O)nnc6N)cn5)CC4)CC3)c21.

What is the InChIKey of 1-[7-[4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

The InChIKey is PLEWPFGLPAUJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N10O3/c1-43-33-26(6-4-7-28(33)35(42-43)45-18-15-32(48)39-36(45)49)22-9-11-24(12-10-22)44-16-13-25(14-17-44)46-21-23(20-38-46)29-19-30(40-41-34(29)37)27-5-2-3-8-31(27)47/h2-8,19-22,24-25,47H,9-18H2,1H3,(H2,37,41)(H,39,48,49).

What are the key properties of 1-[7-[4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

1-[7-[4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 660.78 g/mol, XLogP of 4.99, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 170625686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).