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

C31H42N6O3 — CID 176985420

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

N-[4-(4-cyano-3-methylphenoxy)cyclohexyl]-6-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-methylpiperidin-1-yl]pyridazine-3-carboxamide (PubChem CID 176985420) has the molecular formula C31H42N6O3 and a molecular weight of 546.72 g/mol. Its IUPAC name is N-[4-(4-cyano-3-methylphenoxy)cyclohexyl]-6-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-methylpiperidin-1-yl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-(4-cyano-3-methylphenoxy)cyclohexyl]-6-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-methylpiperidin-1-yl]pyridazine-3-carboxamide
• PubChem CID: 176985420
• Molecular Formula: C31H42N6O3
• Molecular Weight: 546.72 g/mol
• Exact Mass: 546.33
• IUPAC Name: N-[4-(4-cyano-3-methylphenoxy)cyclohexyl]-6-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-methylpiperidin-1-yl]pyridazine-3-carboxamide
• SMILES: Cc1cc(OC2CCC(NC(=O)c3ccc(N4CCC(CN5CCC(O)CC5)C(C)C4)nn3)CC2)ccc1C#N
• InChI: InChI=1S/C31H42N6O3/c1-21-17-28(6-3-23(21)18-32)40-27-7-4-25(5-8-27)33-31(39)29-9-10-30(35-34-29)37-16-11-24(22(2)19-37)20-36-14-12-26(38)13-15-36/h3,6,9-10,17,22,24-27,38H,4-5,7-8,11-16,19-20H2,1-2H3,(H,33,39)
• InChIKey: QDZPDVYYAQCCTQ-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 114.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.72
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[4-(4-cyano-3-methylphenoxy)cyclohexyl]-6-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-methylpiperidin-1-yl]pyridazine-3-carboxamide (CID 176985420) is N-[4-(4-cyano-3-methylphenoxy)cyclohexyl]-6-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-methylpiperidin-1-yl]pyridazine-3-carboxamide.

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

The canonical SMILES for N-[4-(4-cyano-3-methylphenoxy)cyclohexyl]-6-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-methylpiperidin-1-yl]pyridazine-3-carboxamide is Cc1cc(OC2CCC(NC(=O)c3ccc(N4CCC(CN5CCC(O)CC5)C(C)C4)nn3)CC2)ccc1C#N.

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

The InChIKey is QDZPDVYYAQCCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N6O3/c1-21-17-28(6-3-23(21)18-32)40-27-7-4-25(5-8-27)33-31(39)29-9-10-30(35-34-29)37-16-11-24(22(2)19-37)20-36-14-12-26(38)13-15-36/h3,6,9-10,17,22,24-27,38H,4-5,7-8,11-16,19-20H2,1-2H3,(H,33,39).

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

N-[4-(4-cyano-3-methylphenoxy)cyclohexyl]-6-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-methylpiperidin-1-yl]pyridazine-3-carboxamide has a molecular weight of 546.72 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-cyano-3-methylphenoxy)cyclohexyl]-6-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-methylpiperidin-1-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 176985420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).