N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-6-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxamide

C30H40N6O4 — CID 176986293

About N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-6-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxamide

N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-6-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxamide (PubChem CID 176986293) has the molecular formula C30H40N6O4 and a molecular weight of 548.69 g/mol. Its IUPAC name is N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-6-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-6-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxamide
• PubChem CID: 176986293
• Molecular Formula: C30H40N6O4
• Molecular Weight: 548.69 g/mol
• Exact Mass: 548.31
• IUPAC Name: N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-6-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxamide
• SMILES: COc1cc(OC2CCC(NC(=O)c3ccc(N4CCC(CN5CCC(O)CC5)CC4)nn3)CC2)ccc1C#N
• InChI: InChI=1S/C30H40N6O4/c1-39-28-18-26(5-2-22(28)19-31)40-25-6-3-23(4-7-25)32-30(38)27-8-9-29(34-33-27)36-16-10-21(11-17-36)20-35-14-12-24(37)13-15-35/h2,5,8-9,18,21,23-25,37H,3-4,6-7,10-17,20H2,1H3,(H,32,38)
• InChIKey: VVQYNBWRENQREC-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 123.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.69
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-6-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxamide?

The IUPAC name of N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-6-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxamide (CID 176986293) is N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-6-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxamide.

What is the SMILES notation for N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-6-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxamide?

The canonical SMILES for N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-6-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxamide is COc1cc(OC2CCC(NC(=O)c3ccc(N4CCC(CN5CCC(O)CC5)CC4)nn3)CC2)ccc1C#N.

What is the InChIKey of N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-6-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxamide?

The InChIKey is VVQYNBWRENQREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O4/c1-39-28-18-26(5-2-22(28)19-31)40-25-6-3-23(4-7-25)32-30(38)27-8-9-29(34-33-27)36-16-10-21(11-17-36)20-35-14-12-24(37)13-15-35/h2,5,8-9,18,21,23-25,37H,3-4,6-7,10-17,20H2,1H3,(H,32,38).

What are the key properties of N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-6-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxamide?

N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-6-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxamide has a molecular weight of 548.69 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-6-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 176986293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).