N-[2-[6-tert-butyl-7-[[1-[2-[2-[6-[[6-tert-butyl-2-[1-(methanesulfonamido)propan-2-yl]pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl]ethylsulfanyl]ethyl]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]imino]pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]methanesulfonamide

C54H80N14O4S3 — CID 59189078

About N-[2-[6-tert-butyl-7-[[1-[2-[2-[6-[[6-tert-butyl-2-[1-(methanesulfonamido)propan-2-yl]pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl]ethylsulfanyl]ethyl]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]imino]pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]methanesulfonamide

N-[2-[6-tert-butyl-7-[[1-[2-[2-[6-[[6-tert-butyl-2-[1-(methanesulfonamido)propan-2-yl]pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl]ethylsulfanyl]ethyl]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]imino]pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]methanesulfonamide (PubChem CID 59189078) has the molecular formula C54H80N14O4S3 and a molecular weight of 1085.53 g/mol. Its IUPAC name is N-[2-[6-tert-butyl-7-[[1-[2-[2-[6-[[6-tert-butyl-2-[1-(methanesulfonamido)propan-2-yl]pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl]ethylsulfanyl]ethyl]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]imino]pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[6-tert-butyl-7-[[1-[2-[2-[6-[[6-tert-butyl-2-[1-(methanesulfonamido)propan-2-yl]pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl]ethylsulfanyl]ethyl]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]imino]pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]methanesulfonamide
• PubChem CID: 59189078
• Molecular Formula: C54H80N14O4S3
• Molecular Weight: 1085.53 g/mol
• Exact Mass: 1084.56
• IUPAC Name: N-[2-[6-tert-butyl-7-[[1-[2-[2-[6-[[6-tert-butyl-2-[1-(methanesulfonamido)propan-2-yl]pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl]ethylsulfanyl]ethyl]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]imino]pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]methanesulfonamide
• SMILES: Cc1cc2c(cc1/N=C1/C(C(C)(C)C)=Nn3nc(C(C)CNS(C)(=O)=O)nc31)C(C)CC(C)(C)N2CCSCCN1c2cc(C)c(/N=C3/C(C(C)(C)C)=Nn4nc(C(C)CNS(C)(=O)=O)nc43)cc2C(C)CC1(C)C
• InChI: InChI=1S/C54H80N14O4S3/c1-31-23-41-37(25-39(31)57-43-45(51(7,8)9)61-67-49(43)59-47(63-67)35(5)29-55-74(17,69)70)33(3)27-53(13,14)65(41)19-21-73-22-20-66-42-24-32(2)40(26-38(42)34(4)28-54(66,15)16)58-44-46(52(10,11)12)62-68-50(44)60-48(64-68)36(6)30-56-75(18,71)72/h23-26,33-36,55-56H,19-22,27-30H2,1-18H3/b57-43-,58-44-
• InChIKey: DSWRPSHKUFQKST-PDQRHRFQSA-N
• XLogP: 9.18
• TPSA: 209.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1085.53
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-tert-butyl-7-[[1-[2-[2-[6-[[6-tert-butyl-2-[1-(methanesulfonamido)propan-2-yl]pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl]ethylsulfanyl]ethyl]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]imino]pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]methanesulfonamide?

The IUPAC name of N-[2-[6-tert-butyl-7-[[1-[2-[2-[6-[[6-tert-butyl-2-[1-(methanesulfonamido)propan-2-yl]pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl]ethylsulfanyl]ethyl]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]imino]pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]methanesulfonamide (CID 59189078) is N-[2-[6-tert-butyl-7-[[1-[2-[2-[6-[[6-tert-butyl-2-[1-(methanesulfonamido)propan-2-yl]pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl]ethylsulfanyl]ethyl]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]imino]pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]methanesulfonamide.

What is the SMILES notation for N-[2-[6-tert-butyl-7-[[1-[2-[2-[6-[[6-tert-butyl-2-[1-(methanesulfonamido)propan-2-yl]pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl]ethylsulfanyl]ethyl]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]imino]pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]methanesulfonamide?

The canonical SMILES for N-[2-[6-tert-butyl-7-[[1-[2-[2-[6-[[6-tert-butyl-2-[1-(methanesulfonamido)propan-2-yl]pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl]ethylsulfanyl]ethyl]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]imino]pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]methanesulfonamide is Cc1cc2c(cc1/N=C1/C(C(C)(C)C)=Nn3nc(C(C)CNS(C)(=O)=O)nc31)C(C)CC(C)(C)N2CCSCCN1c2cc(C)c(/N=C3/C(C(C)(C)C)=Nn4nc(C(C)CNS(C)(=O)=O)nc43)cc2C(C)CC1(C)C.

What is the InChIKey of N-[2-[6-tert-butyl-7-[[1-[2-[2-[6-[[6-tert-butyl-2-[1-(methanesulfonamido)propan-2-yl]pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl]ethylsulfanyl]ethyl]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]imino]pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]methanesulfonamide?

The InChIKey is DSWRPSHKUFQKST-PDQRHRFQSA-N. The full InChI is InChI=1S/C54H80N14O4S3/c1-31-23-41-37(25-39(31)57-43-45(51(7,8)9)61-67-49(43)59-47(63-67)35(5)29-55-74(17,69)70)33(3)27-53(13,14)65(41)19-21-73-22-20-66-42-24-32(2)40(26-38(42)34(4)28-54(66,15)16)58-44-46(52(10,11)12)62-68-50(44)60-48(64-68)36(6)30-56-75(18,71)72/h23-26,33-36,55-56H,19-22,27-30H2,1-18H3/b57-43-,58-44-.

What are the key properties of N-[2-[6-tert-butyl-7-[[1-[2-[2-[6-[[6-tert-butyl-2-[1-(methanesulfonamido)propan-2-yl]pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl]ethylsulfanyl]ethyl]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]imino]pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]methanesulfonamide?

N-[2-[6-tert-butyl-7-[[1-[2-[2-[6-[[6-tert-butyl-2-[1-(methanesulfonamido)propan-2-yl]pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl]ethylsulfanyl]ethyl]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]imino]pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]methanesulfonamide has a molecular weight of 1085.53 g/mol, XLogP of 9.18, 16 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[6-tert-butyl-7-[[1-[2-[2-[6-[[6-tert-butyl-2-[1-(methanesulfonamido)propan-2-yl]pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl]ethylsulfanyl]ethyl]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]imino]pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]methanesulfonamide is sourced from PubChem (CID 59189078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).