6-[8-[4-[(9S)-6-butan-2-yl-3,9-dimethyl-1-oxo-2,3,5,6,9,9a-hexahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-1-ium-7-yl]-2-fluorophenyl]-2-azaspiro[4.5]decan-2-yl]-N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]pyridazine-3-carboxamide

C46H59FN9O4+ — CID 176993024

About 6-[8-[4-[(9S)-6-butan-2-yl-3,9-dimethyl-1-oxo-2,3,5,6,9,9a-hexahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-1-ium-7-yl]-2-fluorophenyl]-2-azaspiro[4.5]decan-2-yl]-N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]pyridazine-3-carboxamide

6-[8-[4-[(9S)-6-butan-2-yl-3,9-dimethyl-1-oxo-2,3,5,6,9,9a-hexahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-1-ium-7-yl]-2-fluorophenyl]-2-azaspiro[4.5]decan-2-yl]-N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]pyridazine-3-carboxamide (PubChem CID 176993024) has the molecular formula C46H59FN9O4+ and a molecular weight of 821.03 g/mol. Its IUPAC name is 6-[8-[4-[(9S)-6-butan-2-yl-3,9-dimethyl-1-oxo-2,3,5,6,9,9a-hexahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-1-ium-7-yl]-2-fluorophenyl]-2-azaspiro[4.5]decan-2-yl]-N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[8-[4-[(9S)-6-butan-2-yl-3,9-dimethyl-1-oxo-2,3,5,6,9,9a-hexahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-1-ium-7-yl]-2-fluorophenyl]-2-azaspiro[4.5]decan-2-yl]-N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]pyridazine-3-carboxamide
• PubChem CID: 176993024
• Molecular Formula: C46H59FN9O4+
• Molecular Weight: 821.03 g/mol
• Exact Mass: 820.47
• IUPAC Name: 6-[8-[4-[(9S)-6-butan-2-yl-3,9-dimethyl-1-oxo-2,3,5,6,9,9a-hexahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-1-ium-7-yl]-2-fluorophenyl]-2-azaspiro[4.5]decan-2-yl]-N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]pyridazine-3-carboxamide
• SMILES: CCC(C)C1CN2C(C)N[N+](=O)C2[C@H](C)N=C1c1ccc(C2CCC3(CC2)CCN(c2ccc(C(=O)NC4CCC(Oc5ccc(C#N)c(OC)c5)CC4)nn2)C3)c(F)c1
• InChI: InChI=1S/C46H58FN9O4/c1-6-28(2)38-26-55-30(4)53-56(58)45(55)29(3)49-43(38)32-8-14-37(39(47)23-32)31-17-19-46(20-18-31)21-22-54(27-46)42-16-15-40(51-52-42)44(57)50-34-9-12-35(13-10-34)60-36-11-7-33(25-48)41(24-36)59-5/h7-8,11,14-16,23-24,28-31,34-35,38,45H,6,9-10,12-13,17-22,26-27H2,1-5H3,(H-,50,53,57,58)/p+1/t28?,29-,30?,31?,34?,35?,38?,45?,46?/m0/s1
• InChIKey: UBGGGBFNVPHQGG-DZLOSUNMSA-O
• XLogP: 7.29
• TPSA: 148.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.03
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[8-[4-[(9S)-6-butan-2-yl-3,9-dimethyl-1-oxo-2,3,5,6,9,9a-hexahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-1-ium-7-yl]-2-fluorophenyl]-2-azaspiro[4.5]decan-2-yl]-N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]pyridazine-3-carboxamide?

The IUPAC name of 6-[8-[4-[(9S)-6-butan-2-yl-3,9-dimethyl-1-oxo-2,3,5,6,9,9a-hexahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-1-ium-7-yl]-2-fluorophenyl]-2-azaspiro[4.5]decan-2-yl]-N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]pyridazine-3-carboxamide (CID 176993024) is 6-[8-[4-[(9S)-6-butan-2-yl-3,9-dimethyl-1-oxo-2,3,5,6,9,9a-hexahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-1-ium-7-yl]-2-fluorophenyl]-2-azaspiro[4.5]decan-2-yl]-N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]pyridazine-3-carboxamide.

What is the SMILES notation for 6-[8-[4-[(9S)-6-butan-2-yl-3,9-dimethyl-1-oxo-2,3,5,6,9,9a-hexahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-1-ium-7-yl]-2-fluorophenyl]-2-azaspiro[4.5]decan-2-yl]-N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]pyridazine-3-carboxamide?

The canonical SMILES for 6-[8-[4-[(9S)-6-butan-2-yl-3,9-dimethyl-1-oxo-2,3,5,6,9,9a-hexahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-1-ium-7-yl]-2-fluorophenyl]-2-azaspiro[4.5]decan-2-yl]-N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]pyridazine-3-carboxamide is CCC(C)C1CN2C(C)N[N+](=O)C2[C@H](C)N=C1c1ccc(C2CCC3(CC2)CCN(c2ccc(C(=O)NC4CCC(Oc5ccc(C#N)c(OC)c5)CC4)nn2)C3)c(F)c1.

What is the InChIKey of 6-[8-[4-[(9S)-6-butan-2-yl-3,9-dimethyl-1-oxo-2,3,5,6,9,9a-hexahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-1-ium-7-yl]-2-fluorophenyl]-2-azaspiro[4.5]decan-2-yl]-N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]pyridazine-3-carboxamide?

The InChIKey is UBGGGBFNVPHQGG-DZLOSUNMSA-O. The full InChI is InChI=1S/C46H58FN9O4/c1-6-28(2)38-26-55-30(4)53-56(58)45(55)29(3)49-43(38)32-8-14-37(39(47)23-32)31-17-19-46(20-18-31)21-22-54(27-46)42-16-15-40(51-52-42)44(57)50-34-9-12-35(13-10-34)60-36-11-7-33(25-48)41(24-36)59-5/h7-8,11,14-16,23-24,28-31,34-35,38,45H,6,9-10,12-13,17-22,26-27H2,1-5H3,(H-,50,53,57,58)/p+1/t28?,29-,30?,31?,34?,35?,38?,45?,46?/m0/s1.

What are the key properties of 6-[8-[4-[(9S)-6-butan-2-yl-3,9-dimethyl-1-oxo-2,3,5,6,9,9a-hexahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-1-ium-7-yl]-2-fluorophenyl]-2-azaspiro[4.5]decan-2-yl]-N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]pyridazine-3-carboxamide?

6-[8-[4-[(9S)-6-butan-2-yl-3,9-dimethyl-1-oxo-2,3,5,6,9,9a-hexahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-1-ium-7-yl]-2-fluorophenyl]-2-azaspiro[4.5]decan-2-yl]-N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]pyridazine-3-carboxamide has a molecular weight of 821.03 g/mol, XLogP of 7.29, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[8-[4-[(9S)-6-butan-2-yl-3,9-dimethyl-1-oxo-2,3,5,6,9,9a-hexahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-1-ium-7-yl]-2-fluorophenyl]-2-azaspiro[4.5]decan-2-yl]-N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]pyridazine-3-carboxamide is sourced from PubChem (CID 176993024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).