6-[4-[[4-[5-acetyl-3-[7-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,3-dimethylpiperidin-1-yl]-N-[4-(4-cyano-2,3-dimethylphenoxy)cyclohexyl]pyridazine-3-carboxamide

C55H70N12O3 — CID 177132241

About 6-[4-[[4-[5-acetyl-3-[7-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,3-dimethylpiperidin-1-yl]-N-[4-(4-cyano-2,3-dimethylphenoxy)cyclohexyl]pyridazine-3-carboxamide

6-[4-[[4-[5-acetyl-3-[7-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,3-dimethylpiperidin-1-yl]-N-[4-(4-cyano-2,3-dimethylphenoxy)cyclohexyl]pyridazine-3-carboxamide (PubChem CID 177132241) has the molecular formula C55H70N12O3 and a molecular weight of 947.25 g/mol. Its IUPAC name is 6-[4-[[4-[5-acetyl-3-[7-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,3-dimethylpiperidin-1-yl]-N-[4-(4-cyano-2,3-dimethylphenoxy)cyclohexyl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[[4-[5-acetyl-3-[7-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,3-dimethylpiperidin-1-yl]-N-[4-(4-cyano-2,3-dimethylphenoxy)cyclohexyl]pyridazine-3-carboxamide
• PubChem CID: 177132241
• Molecular Formula: C55H70N12O3
• Molecular Weight: 947.25 g/mol
• Exact Mass: 946.57
• IUPAC Name: 6-[4-[[4-[5-acetyl-3-[7-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,3-dimethylpiperidin-1-yl]-N-[4-(4-cyano-2,3-dimethylphenoxy)cyclohexyl]pyridazine-3-carboxamide
• SMILES: CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C)cc43)nn2C2CCN(CC3CCN(c4ccc(C(=O)NC5CCC(Oc6ccc(C#N)c(C)c6C)CC5)nn4)CC3(C)C)CC2)C1
• InChI: InChI=1S/C55H70N12O3/c1-35-27-50-39(28-46(35)41-30-57-62(7)31-41)9-8-22-66(50)53-47-33-64(38(4)68)26-21-49(47)67(61-53)44-19-23-63(24-20-44)32-42-18-25-65(34-55(42,5)6)52-17-15-48(59-60-52)54(69)58-43-11-13-45(14-12-43)70-51-16-10-40(29-56)36(2)37(51)3/h10,15-17,27-28,30-31,42-45H,8-9,11-14,18-26,32-34H2,1-7H3,(H,58,69)
• InChIKey: KIJKKEAGXUCIBW-UHFFFAOYSA-N
• XLogP: 8.17
• TPSA: 153.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.25
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[4-[5-acetyl-3-[7-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,3-dimethylpiperidin-1-yl]-N-[4-(4-cyano-2,3-dimethylphenoxy)cyclohexyl]pyridazine-3-carboxamide?

The IUPAC name of 6-[4-[[4-[5-acetyl-3-[7-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,3-dimethylpiperidin-1-yl]-N-[4-(4-cyano-2,3-dimethylphenoxy)cyclohexyl]pyridazine-3-carboxamide (CID 177132241) is 6-[4-[[4-[5-acetyl-3-[7-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,3-dimethylpiperidin-1-yl]-N-[4-(4-cyano-2,3-dimethylphenoxy)cyclohexyl]pyridazine-3-carboxamide.

What is the SMILES notation for 6-[4-[[4-[5-acetyl-3-[7-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,3-dimethylpiperidin-1-yl]-N-[4-(4-cyano-2,3-dimethylphenoxy)cyclohexyl]pyridazine-3-carboxamide?

The canonical SMILES for 6-[4-[[4-[5-acetyl-3-[7-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,3-dimethylpiperidin-1-yl]-N-[4-(4-cyano-2,3-dimethylphenoxy)cyclohexyl]pyridazine-3-carboxamide is CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C)cc43)nn2C2CCN(CC3CCN(c4ccc(C(=O)NC5CCC(Oc6ccc(C#N)c(C)c6C)CC5)nn4)CC3(C)C)CC2)C1.

What is the InChIKey of 6-[4-[[4-[5-acetyl-3-[7-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,3-dimethylpiperidin-1-yl]-N-[4-(4-cyano-2,3-dimethylphenoxy)cyclohexyl]pyridazine-3-carboxamide?

The InChIKey is KIJKKEAGXUCIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H70N12O3/c1-35-27-50-39(28-46(35)41-30-57-62(7)31-41)9-8-22-66(50)53-47-33-64(38(4)68)26-21-49(47)67(61-53)44-19-23-63(24-20-44)32-42-18-25-65(34-55(42,5)6)52-17-15-48(59-60-52)54(69)58-43-11-13-45(14-12-43)70-51-16-10-40(29-56)36(2)37(51)3/h10,15-17,27-28,30-31,42-45H,8-9,11-14,18-26,32-34H2,1-7H3,(H,58,69).

What are the key properties of 6-[4-[[4-[5-acetyl-3-[7-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,3-dimethylpiperidin-1-yl]-N-[4-(4-cyano-2,3-dimethylphenoxy)cyclohexyl]pyridazine-3-carboxamide?

6-[4-[[4-[5-acetyl-3-[7-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,3-dimethylpiperidin-1-yl]-N-[4-(4-cyano-2,3-dimethylphenoxy)cyclohexyl]pyridazine-3-carboxamide has a molecular weight of 947.25 g/mol, XLogP of 8.17, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[4-[5-acetyl-3-[7-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,3-dimethylpiperidin-1-yl]-N-[4-(4-cyano-2,3-dimethylphenoxy)cyclohexyl]pyridazine-3-carboxamide is sourced from PubChem (CID 177132241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).