N-[4-[3-chloro-4-(methylamino)phenoxy]cyclohexyl]-6-[4-[4-[4-[(9S)-4,5,13-trimethyl-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]cyclohexyl]-1,4-diazepan-1-yl]pyridazine-3-carboxamide

C50H58ClN11O3S — CID 171071463

About N-[4-[3-chloro-4-(methylamino)phenoxy]cyclohexyl]-6-[4-[4-[4-[(9S)-4,5,13-trimethyl-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]cyclohexyl]-1,4-diazepan-1-yl]pyridazine-3-carboxamide

N-[4-[3-chloro-4-(methylamino)phenoxy]cyclohexyl]-6-[4-[4-[4-[(9S)-4,5,13-trimethyl-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]cyclohexyl]-1,4-diazepan-1-yl]pyridazine-3-carboxamide (PubChem CID 171071463) has the molecular formula C50H58ClN11O3S and a molecular weight of 928.61 g/mol. Its IUPAC name is N-[4-[3-chloro-4-(methylamino)phenoxy]cyclohexyl]-6-[4-[4-[4-[(9S)-4,5,13-trimethyl-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]cyclohexyl]-1,4-diazepan-1-yl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[3-chloro-4-(methylamino)phenoxy]cyclohexyl]-6-[4-[4-[4-[(9S)-4,5,13-trimethyl-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]cyclohexyl]-1,4-diazepan-1-yl]pyridazine-3-carboxamide
• PubChem CID: 171071463
• Molecular Formula: C50H58ClN11O3S
• Molecular Weight: 928.61 g/mol
• Exact Mass: 927.41
• IUPAC Name: N-[4-[3-chloro-4-(methylamino)phenoxy]cyclohexyl]-6-[4-[4-[4-[(9S)-4,5,13-trimethyl-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]cyclohexyl]-1,4-diazepan-1-yl]pyridazine-3-carboxamide
• SMILES: CNc1ccc(OC2CCC(NC(=O)c3ccc(N4CCCN(C5CCC(c6ccc(C7=N[C@@H](Cc8ncco8)c8nnc(C)n8-c8sc(C)c(C)c87)cc6)CC5)CC4)nn3)CC2)cc1Cl
• InChI: InChI=1S/C50H58ClN11O3S/c1-30-31(2)66-50-46(30)47(55-43(29-45-53-22-27-64-45)48-59-56-32(3)62(48)50)35-8-6-33(7-9-35)34-10-14-37(15-11-34)60-23-5-24-61(26-25-60)44-21-20-42(57-58-44)49(63)54-36-12-16-38(17-13-36)65-39-18-19-41(52-4)40(51)28-39/h6-9,18-22,27-28,34,36-38,43,52H,5,10-17,23-26,29H2,1-4H3,(H,54,63)/t34?,36?,37?,38?,43-/m0/s1
• InChIKey: FUTMDMUUXPVYAP-AHJZFMNISA-N
• XLogP: 9.22
• TPSA: 151.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	928.61
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-chloro-4-(methylamino)phenoxy]cyclohexyl]-6-[4-[4-[4-[(9S)-4,5,13-trimethyl-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]cyclohexyl]-1,4-diazepan-1-yl]pyridazine-3-carboxamide?

The IUPAC name of N-[4-[3-chloro-4-(methylamino)phenoxy]cyclohexyl]-6-[4-[4-[4-[(9S)-4,5,13-trimethyl-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]cyclohexyl]-1,4-diazepan-1-yl]pyridazine-3-carboxamide (CID 171071463) is N-[4-[3-chloro-4-(methylamino)phenoxy]cyclohexyl]-6-[4-[4-[4-[(9S)-4,5,13-trimethyl-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]cyclohexyl]-1,4-diazepan-1-yl]pyridazine-3-carboxamide.

What is the SMILES notation for N-[4-[3-chloro-4-(methylamino)phenoxy]cyclohexyl]-6-[4-[4-[4-[(9S)-4,5,13-trimethyl-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]cyclohexyl]-1,4-diazepan-1-yl]pyridazine-3-carboxamide?

The canonical SMILES for N-[4-[3-chloro-4-(methylamino)phenoxy]cyclohexyl]-6-[4-[4-[4-[(9S)-4,5,13-trimethyl-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]cyclohexyl]-1,4-diazepan-1-yl]pyridazine-3-carboxamide is CNc1ccc(OC2CCC(NC(=O)c3ccc(N4CCCN(C5CCC(c6ccc(C7=N[C@@H](Cc8ncco8)c8nnc(C)n8-c8sc(C)c(C)c87)cc6)CC5)CC4)nn3)CC2)cc1Cl.

What is the InChIKey of N-[4-[3-chloro-4-(methylamino)phenoxy]cyclohexyl]-6-[4-[4-[4-[(9S)-4,5,13-trimethyl-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]cyclohexyl]-1,4-diazepan-1-yl]pyridazine-3-carboxamide?

The InChIKey is FUTMDMUUXPVYAP-AHJZFMNISA-N. The full InChI is InChI=1S/C50H58ClN11O3S/c1-30-31(2)66-50-46(30)47(55-43(29-45-53-22-27-64-45)48-59-56-32(3)62(48)50)35-8-6-33(7-9-35)34-10-14-37(15-11-34)60-23-5-24-61(26-25-60)44-21-20-42(57-58-44)49(63)54-36-12-16-38(17-13-36)65-39-18-19-41(52-4)40(51)28-39/h6-9,18-22,27-28,34,36-38,43,52H,5,10-17,23-26,29H2,1-4H3,(H,54,63)/t34?,36?,37?,38?,43-/m0/s1.

What are the key properties of N-[4-[3-chloro-4-(methylamino)phenoxy]cyclohexyl]-6-[4-[4-[4-[(9S)-4,5,13-trimethyl-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]cyclohexyl]-1,4-diazepan-1-yl]pyridazine-3-carboxamide?

N-[4-[3-chloro-4-(methylamino)phenoxy]cyclohexyl]-6-[4-[4-[4-[(9S)-4,5,13-trimethyl-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]cyclohexyl]-1,4-diazepan-1-yl]pyridazine-3-carboxamide has a molecular weight of 928.61 g/mol, XLogP of 9.22, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-chloro-4-(methylamino)phenoxy]cyclohexyl]-6-[4-[4-[4-[(9S)-4,5,13-trimethyl-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]cyclohexyl]-1,4-diazepan-1-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 171071463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).