N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-6-[2-[[4-[(9S)-4,5-dimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]methyl]-7-azaspiro[3.5]nonan-7-yl]pyridazine-3-carboxamide

C48H50N10O4S — CID 176992857

About N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-6-[2-[[4-[(9S)-4,5-dimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]methyl]-7-azaspiro[3.5]nonan-7-yl]pyridazine-3-carboxamide

N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-6-[2-[[4-[(9S)-4,5-dimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]methyl]-7-azaspiro[3.5]nonan-7-yl]pyridazine-3-carboxamide (PubChem CID 176992857) has the molecular formula C48H50N10O4S and a molecular weight of 863.06 g/mol. Its IUPAC name is N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-6-[2-[[4-[(9S)-4,5-dimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]methyl]-7-azaspiro[3.5]nonan-7-yl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-6-[2-[[4-[(9S)-4,5-dimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]methyl]-7-azaspiro[3.5]nonan-7-yl]pyridazine-3-carboxamide
• PubChem CID: 176992857
• Molecular Formula: C48H50N10O4S
• Molecular Weight: 863.06 g/mol
• Exact Mass: 862.37
• IUPAC Name: N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-6-[2-[[4-[(9S)-4,5-dimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]methyl]-7-azaspiro[3.5]nonan-7-yl]pyridazine-3-carboxamide
• SMILES: COc1cc(OC2CCC(NC(=O)c3ccc(N4CCC5(CC4)CC(Cc4ccc(C6=N[C@@H](Cc7ncco7)c7nncn7-c7sc(C)c(C)c76)cc4)C5)nn3)CC2)ccc1C#N
• InChI: InChI=1S/C48H50N10O4S/c1-29-30(2)63-47-43(29)44(53-39(24-42-50-18-21-61-42)45-56-51-28-58(45)47)33-6-4-31(5-7-33)22-32-25-48(26-32)16-19-57(20-17-48)41-15-14-38(54-55-41)46(59)52-35-9-12-36(13-10-35)62-37-11-8-34(27-49)40(23-37)60-3/h4-8,11,14-15,18,21,23,28,32,35-36,39H,9-10,12-13,16-17,19-20,22,24-26H2,1-3H3,(H,52,59)/t35?,36?,39-/m0/s1
• InChIKey: AGAFCAQSSMOVPG-HBROXTBLSA-N
• XLogP: 8.10
• TPSA: 169.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.06
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-6-[2-[[4-[(9S)-4,5-dimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]methyl]-7-azaspiro[3.5]nonan-7-yl]pyridazine-3-carboxamide?

The IUPAC name of N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-6-[2-[[4-[(9S)-4,5-dimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]methyl]-7-azaspiro[3.5]nonan-7-yl]pyridazine-3-carboxamide (CID 176992857) is N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-6-[2-[[4-[(9S)-4,5-dimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]methyl]-7-azaspiro[3.5]nonan-7-yl]pyridazine-3-carboxamide.

What is the SMILES notation for N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-6-[2-[[4-[(9S)-4,5-dimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]methyl]-7-azaspiro[3.5]nonan-7-yl]pyridazine-3-carboxamide?

The canonical SMILES for N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-6-[2-[[4-[(9S)-4,5-dimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]methyl]-7-azaspiro[3.5]nonan-7-yl]pyridazine-3-carboxamide is COc1cc(OC2CCC(NC(=O)c3ccc(N4CCC5(CC4)CC(Cc4ccc(C6=N[C@@H](Cc7ncco7)c7nncn7-c7sc(C)c(C)c76)cc4)C5)nn3)CC2)ccc1C#N.

What is the InChIKey of N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-6-[2-[[4-[(9S)-4,5-dimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]methyl]-7-azaspiro[3.5]nonan-7-yl]pyridazine-3-carboxamide?

The InChIKey is AGAFCAQSSMOVPG-HBROXTBLSA-N. The full InChI is InChI=1S/C48H50N10O4S/c1-29-30(2)63-47-43(29)44(53-39(24-42-50-18-21-61-42)45-56-51-28-58(45)47)33-6-4-31(5-7-33)22-32-25-48(26-32)16-19-57(20-17-48)41-15-14-38(54-55-41)46(59)52-35-9-12-36(13-10-35)62-37-11-8-34(27-49)40(23-37)60-3/h4-8,11,14-15,18,21,23,28,32,35-36,39H,9-10,12-13,16-17,19-20,22,24-26H2,1-3H3,(H,52,59)/t35?,36?,39-/m0/s1.

What are the key properties of N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-6-[2-[[4-[(9S)-4,5-dimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]methyl]-7-azaspiro[3.5]nonan-7-yl]pyridazine-3-carboxamide?

N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-6-[2-[[4-[(9S)-4,5-dimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]methyl]-7-azaspiro[3.5]nonan-7-yl]pyridazine-3-carboxamide has a molecular weight of 863.06 g/mol, XLogP of 8.10, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-6-[2-[[4-[(9S)-4,5-dimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]methyl]-7-azaspiro[3.5]nonan-7-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 176992857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).