N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[4-[5-[7-cyano-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethyl-2-oxoquinolin-7-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide

C53H57ClN12O3 — CID 176986528

About N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[4-[5-[7-cyano-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethyl-2-oxoquinolin-7-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[4-[5-[7-cyano-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethyl-2-oxoquinolin-7-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide (PubChem CID 176986528) has the molecular formula C53H57ClN12O3 and a molecular weight of 945.57 g/mol. Its IUPAC name is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[4-[5-[7-cyano-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethyl-2-oxoquinolin-7-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[4-[5-[7-cyano-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethyl-2-oxoquinolin-7-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide
• PubChem CID: 176986528
• Molecular Formula: C53H57ClN12O3
• Molecular Weight: 945.57 g/mol
• Exact Mass: 944.44
• IUPAC Name: N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[4-[5-[7-cyano-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethyl-2-oxoquinolin-7-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide
• SMILES: Cc1cc2c(N3CCCc4cc(-c5cnn(C)c5)c(C#N)cc43)cc(N3CCN(CC4CCN(c5ccc(C(=O)NC6CCC(Oc7ccc(C#N)c(Cl)c7)CC6)nn5)CC4)CC3)cc2n(C)c1=O
• InChI: InChI=1S/C53H57ClN12O3/c1-34-23-45-49(62(3)53(34)68)26-41(27-50(45)66-16-4-5-36-24-44(38(30-56)25-48(36)66)39-31-57-61(2)33-39)64-21-19-63(20-22-64)32-35-14-17-65(18-15-35)51-13-12-47(59-60-51)52(67)58-40-7-10-42(11-8-40)69-43-9-6-37(29-55)46(54)28-43/h6,9,12-13,23-28,31,33,35,40,42H,4-5,7-8,10-11,14-22,32H2,1-3H3,(H,58,67)
• InChIKey: OACWXDQPQATUJZ-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 164.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.57
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[4-[5-[7-cyano-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethyl-2-oxoquinolin-7-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide?

The IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[4-[5-[7-cyano-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethyl-2-oxoquinolin-7-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide (CID 176986528) is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[4-[5-[7-cyano-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethyl-2-oxoquinolin-7-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide.

What is the SMILES notation for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[4-[5-[7-cyano-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethyl-2-oxoquinolin-7-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide?

The canonical SMILES for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[4-[5-[7-cyano-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethyl-2-oxoquinolin-7-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide is Cc1cc2c(N3CCCc4cc(-c5cnn(C)c5)c(C#N)cc43)cc(N3CCN(CC4CCN(c5ccc(C(=O)NC6CCC(Oc7ccc(C#N)c(Cl)c7)CC6)nn5)CC4)CC3)cc2n(C)c1=O.

What is the InChIKey of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[4-[5-[7-cyano-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethyl-2-oxoquinolin-7-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide?

The InChIKey is OACWXDQPQATUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H57ClN12O3/c1-34-23-45-49(62(3)53(34)68)26-41(27-50(45)66-16-4-5-36-24-44(38(30-56)25-48(36)66)39-31-57-61(2)33-39)64-21-19-63(20-22-64)32-35-14-17-65(18-15-35)51-13-12-47(59-60-51)52(67)58-40-7-10-42(11-8-40)69-43-9-6-37(29-55)46(54)28-43/h6,9,12-13,23-28,31,33,35,40,42H,4-5,7-8,10-11,14-22,32H2,1-3H3,(H,58,67).

What are the key properties of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[4-[5-[7-cyano-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethyl-2-oxoquinolin-7-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide?

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[4-[5-[7-cyano-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethyl-2-oxoquinolin-7-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide has a molecular weight of 945.57 g/mol, XLogP of 7.68, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[4-[5-[7-cyano-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethyl-2-oxoquinolin-7-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 176986528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).