6-[9-[(Z)-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-ium-1-ylidene]methyl]spiro[5.5]undecan-3-yl]oxy-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-1,2-dihydropyridazine-3-carboxamide

C52H60ClF2N10O4+ — CID 176985191

About 6-[9-[(Z)-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-ium-1-ylidene]methyl]spiro[5.5]undecan-3-yl]oxy-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-1,2-dihydropyridazine-3-carboxamide

6-[9-[(Z)-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-ium-1-ylidene]methyl]spiro[5.5]undecan-3-yl]oxy-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-1,2-dihydropyridazine-3-carboxamide (PubChem CID 176985191) has the molecular formula C52H60ClF2N10O4+ and a molecular weight of 962.57 g/mol. Its IUPAC name is 6-[9-[(Z)-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-ium-1-ylidene]methyl]spiro[5.5]undecan-3-yl]oxy-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-1,2-dihydropyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[9-[(Z)-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-ium-1-ylidene]methyl]spiro[5.5]undecan-3-yl]oxy-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-1,2-dihydropyridazine-3-carboxamide
• PubChem CID: 176985191
• Molecular Formula: C52H60ClF2N10O4+
• Molecular Weight: 962.57 g/mol
• Exact Mass: 961.45
• IUPAC Name: 6-[9-[(Z)-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-ium-1-ylidene]methyl]spiro[5.5]undecan-3-yl]oxy-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-1,2-dihydropyridazine-3-carboxamide
• SMILES: CC(=O)N1CCC2=C(C1)C(N1CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc31)=N/[N+]2=C\C1CCC2(CC1)CCC(OC1=CC=C(C(=O)NC3CCC(Oc4ccc(C#N)c(Cl)c4)CC3)NN1)CC2
• InChI: InChI=1S/C52H59ClF2N10O4/c1-32(66)63-23-17-46-43(31-63)50(64-22-3-4-34-24-41(36-28-57-62(2)30-36)42(49(54)55)26-47(34)64)61-65(46)29-33-13-18-52(19-14-33)20-15-39(16-21-52)69-48-12-11-45(59-60-48)51(67)58-37-6-9-38(10-7-37)68-40-8-5-35(27-56)44(53)25-40/h5,8,11-12,24-26,28-30,33,37-39,49,59H,3-4,6-7,9-10,13-23,31H2,1-2H3,(H-,58,60,67)/p+1/b65-29-
• InChIKey: GAMLGHLODBLKKC-ILUXZNBQSA-O
• XLogP: 8.69
• TPSA: 152.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	962.57
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[9-[(Z)-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-ium-1-ylidene]methyl]spiro[5.5]undecan-3-yl]oxy-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-1,2-dihydropyridazine-3-carboxamide?

The IUPAC name of 6-[9-[(Z)-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-ium-1-ylidene]methyl]spiro[5.5]undecan-3-yl]oxy-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-1,2-dihydropyridazine-3-carboxamide (CID 176985191) is 6-[9-[(Z)-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-ium-1-ylidene]methyl]spiro[5.5]undecan-3-yl]oxy-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-1,2-dihydropyridazine-3-carboxamide.

What is the SMILES notation for 6-[9-[(Z)-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-ium-1-ylidene]methyl]spiro[5.5]undecan-3-yl]oxy-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-1,2-dihydropyridazine-3-carboxamide?

The canonical SMILES for 6-[9-[(Z)-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-ium-1-ylidene]methyl]spiro[5.5]undecan-3-yl]oxy-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-1,2-dihydropyridazine-3-carboxamide is CC(=O)N1CCC2=C(C1)C(N1CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc31)=N/[N+]2=C\C1CCC2(CC1)CCC(OC1=CC=C(C(=O)NC3CCC(Oc4ccc(C#N)c(Cl)c4)CC3)NN1)CC2.

What is the InChIKey of 6-[9-[(Z)-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-ium-1-ylidene]methyl]spiro[5.5]undecan-3-yl]oxy-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-1,2-dihydropyridazine-3-carboxamide?

The InChIKey is GAMLGHLODBLKKC-ILUXZNBQSA-O. The full InChI is InChI=1S/C52H59ClF2N10O4/c1-32(66)63-23-17-46-43(31-63)50(64-22-3-4-34-24-41(36-28-57-62(2)30-36)42(49(54)55)26-47(34)64)61-65(46)29-33-13-18-52(19-14-33)20-15-39(16-21-52)69-48-12-11-45(59-60-48)51(67)58-37-6-9-38(10-7-37)68-40-8-5-35(27-56)44(53)25-40/h5,8,11-12,24-26,28-30,33,37-39,49,59H,3-4,6-7,9-10,13-23,31H2,1-2H3,(H-,58,60,67)/p+1/b65-29-.

What are the key properties of 6-[9-[(Z)-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-ium-1-ylidene]methyl]spiro[5.5]undecan-3-yl]oxy-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-1,2-dihydropyridazine-3-carboxamide?

6-[9-[(Z)-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-ium-1-ylidene]methyl]spiro[5.5]undecan-3-yl]oxy-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-1,2-dihydropyridazine-3-carboxamide has a molecular weight of 962.57 g/mol, XLogP of 8.69, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[9-[(Z)-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-ium-1-ylidene]methyl]spiro[5.5]undecan-3-yl]oxy-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-1,2-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 176985191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).