N-cyclohexyl-6-[8-[4-(4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]-2-azaspiro[4.5]decan-2-yl]pyridazine-3-carboxamide;4-hydroxy-2-methoxybenzonitrile

C46H53N9O3S — CID 176992889

About N-cyclohexyl-6-[8-[4-(4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]-2-azaspiro[4.5]decan-2-yl]pyridazine-3-carboxamide;4-hydroxy-2-methoxybenzonitrile

N-cyclohexyl-6-[8-[4-(4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]-2-azaspiro[4.5]decan-2-yl]pyridazine-3-carboxamide;4-hydroxy-2-methoxybenzonitrile (PubChem CID 176992889) has the molecular formula C46H53N9O3S and a molecular weight of 812.06 g/mol. Its IUPAC name is N-cyclohexyl-6-[8-[4-(4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]-2-azaspiro[4.5]decan-2-yl]pyridazine-3-carboxamide;4-hydroxy-2-methoxybenzonitrile.

Molecular Properties

• Compound Name: N-cyclohexyl-6-[8-[4-(4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]-2-azaspiro[4.5]decan-2-yl]pyridazine-3-carboxamide;4-hydroxy-2-methoxybenzonitrile
• PubChem CID: 176992889
• Molecular Formula: C46H53N9O3S
• Molecular Weight: 812.06 g/mol
• Exact Mass: 811.40
• IUPAC Name: N-cyclohexyl-6-[8-[4-(4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]-2-azaspiro[4.5]decan-2-yl]pyridazine-3-carboxamide;4-hydroxy-2-methoxybenzonitrile
• SMILES: COc1cc(O)ccc1C#N.Cc1sc2c(c1C)C(c1ccc(C3CCC4(CC3)CCN(c3ccc(C(=O)NC5CCCCC5)nn3)C4)cc1)=NC(C)c1nnc(C)n1-2
• InChI: InChI=1S/C38H46N8OS.C8H7NO2/c1-23-25(3)48-37-33(23)34(39-24(2)35-44-41-26(4)46(35)37)29-12-10-27(11-13-29)28-16-18-38(19-17-28)20-21-45(22-38)32-15-14-31(42-43-32)36(47)40-30-8-6-5-7-9-30;1-11-8-4-7(10)3-2-6(8)5-9/h10-15,24,28,30H,5-9,16-22H2,1-4H3,(H,40,47);2-4,10H,1H3
• InChIKey: AFYXKAPYLIAMBX-UHFFFAOYSA-N
• XLogP: 8.85
• TPSA: 154.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	812.06
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-6-[8-[4-(4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]-2-azaspiro[4.5]decan-2-yl]pyridazine-3-carboxamide;4-hydroxy-2-methoxybenzonitrile?

The IUPAC name of N-cyclohexyl-6-[8-[4-(4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]-2-azaspiro[4.5]decan-2-yl]pyridazine-3-carboxamide;4-hydroxy-2-methoxybenzonitrile (CID 176992889) is N-cyclohexyl-6-[8-[4-(4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]-2-azaspiro[4.5]decan-2-yl]pyridazine-3-carboxamide;4-hydroxy-2-methoxybenzonitrile.

What is the SMILES notation for N-cyclohexyl-6-[8-[4-(4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]-2-azaspiro[4.5]decan-2-yl]pyridazine-3-carboxamide;4-hydroxy-2-methoxybenzonitrile?

The canonical SMILES for N-cyclohexyl-6-[8-[4-(4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]-2-azaspiro[4.5]decan-2-yl]pyridazine-3-carboxamide;4-hydroxy-2-methoxybenzonitrile is COc1cc(O)ccc1C#N.Cc1sc2c(c1C)C(c1ccc(C3CCC4(CC3)CCN(c3ccc(C(=O)NC5CCCCC5)nn3)C4)cc1)=NC(C)c1nnc(C)n1-2.

What is the InChIKey of N-cyclohexyl-6-[8-[4-(4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]-2-azaspiro[4.5]decan-2-yl]pyridazine-3-carboxamide;4-hydroxy-2-methoxybenzonitrile?

The InChIKey is AFYXKAPYLIAMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N8OS.C8H7NO2/c1-23-25(3)48-37-33(23)34(39-24(2)35-44-41-26(4)46(35)37)29-12-10-27(11-13-29)28-16-18-38(19-17-28)20-21-45(22-38)32-15-14-31(42-43-32)36(47)40-30-8-6-5-7-9-30;1-11-8-4-7(10)3-2-6(8)5-9/h10-15,24,28,30H,5-9,16-22H2,1-4H3,(H,40,47);2-4,10H,1H3.

What are the key properties of N-cyclohexyl-6-[8-[4-(4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]-2-azaspiro[4.5]decan-2-yl]pyridazine-3-carboxamide;4-hydroxy-2-methoxybenzonitrile?

N-cyclohexyl-6-[8-[4-(4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]-2-azaspiro[4.5]decan-2-yl]pyridazine-3-carboxamide;4-hydroxy-2-methoxybenzonitrile has a molecular weight of 812.06 g/mol, XLogP of 8.85, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-6-[8-[4-(4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]-2-azaspiro[4.5]decan-2-yl]pyridazine-3-carboxamide;4-hydroxy-2-methoxybenzonitrile is sourced from PubChem (CID 176992889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).