1-[3-methyl-2-[3-[4-[1-[(3-morpholin-4-ylcyclobutyl)methyl]piperidin-4-yl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[(1Z)-1,4,4-triamino-3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)buta-1,3-dienyl]phenol

C61H88N12O6S — CID 168903042

About 1-[3-methyl-2-[3-[4-[1-[(3-morpholin-4-ylcyclobutyl)methyl]piperidin-4-yl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[(1Z)-1,4,4-triamino-3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)buta-1,3-dienyl]phenol

1-[3-methyl-2-[3-[4-[1-[(3-morpholin-4-ylcyclobutyl)methyl]piperidin-4-yl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[(1Z)-1,4,4-triamino-3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)buta-1,3-dienyl]phenol (PubChem CID 168903042) has the molecular formula C61H88N12O6S and a molecular weight of 1117.52 g/mol. Its IUPAC name is 1-[3-methyl-2-[3-[4-[1-[(3-morpholin-4-ylcyclobutyl)methyl]piperidin-4-yl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[(1Z)-1,4,4-triamino-3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)buta-1,3-dienyl]phenol.

Molecular Properties

• Compound Name: 1-[3-methyl-2-[3-[4-[1-[(3-morpholin-4-ylcyclobutyl)methyl]piperidin-4-yl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[(1Z)-1,4,4-triamino-3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)buta-1,3-dienyl]phenol
• PubChem CID: 168903042
• Molecular Formula: C61H88N12O6S
• Molecular Weight: 1117.52 g/mol
• Exact Mass: 1116.67
• IUPAC Name: 1-[3-methyl-2-[3-[4-[1-[(3-morpholin-4-ylcyclobutyl)methyl]piperidin-4-yl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[(1Z)-1,4,4-triamino-3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)buta-1,3-dienyl]phenol
• SMILES: CN1C2CCC1CN(C(/C=C(\N)c1ccccc1O)=C(N)N)C2.Cc1ncsc1-c1ccc(C(C)NC(=O)C2CCCN2C(=O)C(c2cc(N3CCC(OC4CCN(CC5CC(N6CCOCC6)C5)CC4)CC3)no2)C(C)C)cc1
• InChI: InChI=1S/C44H63N7O5S.C17H25N5O/c1-29(2)41(44(53)51-15-5-6-38(51)43(52)46-30(3)33-7-9-34(10-8-33)42-31(4)45-28-57-42)39-26-40(47-56-39)50-18-13-37(14-19-50)55-36-11-16-48(17-12-36)27-32-24-35(25-32)49-20-22-54-23-21-49;1-21-11-6-7-12(21)10-22(9-11)15(17(19)20)8-14(18)13-4-2-3-5-16(13)23/h7-10,26,28-30,32,35-38,41H,5-6,11-25,27H2,1-4H3,(H,46,52);2-5,8,11-12,23H,6-7,9-10,18-20H2,1H3/b;14-8-
• InChIKey: DCDFDNQDMMELLK-CSCVYAQASA-N
• XLogP: 6.83
• TPSA: 221.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1117.52
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-2-[3-[4-[1-[(3-morpholin-4-ylcyclobutyl)methyl]piperidin-4-yl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[(1Z)-1,4,4-triamino-3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)buta-1,3-dienyl]phenol?

The IUPAC name of 1-[3-methyl-2-[3-[4-[1-[(3-morpholin-4-ylcyclobutyl)methyl]piperidin-4-yl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[(1Z)-1,4,4-triamino-3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)buta-1,3-dienyl]phenol (CID 168903042) is 1-[3-methyl-2-[3-[4-[1-[(3-morpholin-4-ylcyclobutyl)methyl]piperidin-4-yl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[(1Z)-1,4,4-triamino-3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)buta-1,3-dienyl]phenol.

What is the SMILES notation for 1-[3-methyl-2-[3-[4-[1-[(3-morpholin-4-ylcyclobutyl)methyl]piperidin-4-yl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[(1Z)-1,4,4-triamino-3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)buta-1,3-dienyl]phenol?

The canonical SMILES for 1-[3-methyl-2-[3-[4-[1-[(3-morpholin-4-ylcyclobutyl)methyl]piperidin-4-yl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[(1Z)-1,4,4-triamino-3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)buta-1,3-dienyl]phenol is CN1C2CCC1CN(C(/C=C(\N)c1ccccc1O)=C(N)N)C2.Cc1ncsc1-c1ccc(C(C)NC(=O)C2CCCN2C(=O)C(c2cc(N3CCC(OC4CCN(CC5CC(N6CCOCC6)C5)CC4)CC3)no2)C(C)C)cc1.

What is the InChIKey of 1-[3-methyl-2-[3-[4-[1-[(3-morpholin-4-ylcyclobutyl)methyl]piperidin-4-yl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[(1Z)-1,4,4-triamino-3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)buta-1,3-dienyl]phenol?

The InChIKey is DCDFDNQDMMELLK-CSCVYAQASA-N. The full InChI is InChI=1S/C44H63N7O5S.C17H25N5O/c1-29(2)41(44(53)51-15-5-6-38(51)43(52)46-30(3)33-7-9-34(10-8-33)42-31(4)45-28-57-42)39-26-40(47-56-39)50-18-13-37(14-19-50)55-36-11-16-48(17-12-36)27-32-24-35(25-32)49-20-22-54-23-21-49;1-21-11-6-7-12(21)10-22(9-11)15(17(19)20)8-14(18)13-4-2-3-5-16(13)23/h7-10,26,28-30,32,35-38,41H,5-6,11-25,27H2,1-4H3,(H,46,52);2-5,8,11-12,23H,6-7,9-10,18-20H2,1H3/b;14-8-.

What are the key properties of 1-[3-methyl-2-[3-[4-[1-[(3-morpholin-4-ylcyclobutyl)methyl]piperidin-4-yl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[(1Z)-1,4,4-triamino-3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)buta-1,3-dienyl]phenol?

1-[3-methyl-2-[3-[4-[1-[(3-morpholin-4-ylcyclobutyl)methyl]piperidin-4-yl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[(1Z)-1,4,4-triamino-3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)buta-1,3-dienyl]phenol has a molecular weight of 1117.52 g/mol, XLogP of 6.83, 16 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-methyl-2-[3-[4-[1-[(3-morpholin-4-ylcyclobutyl)methyl]piperidin-4-yl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[(1Z)-1,4,4-triamino-3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)buta-1,3-dienyl]phenol is sourced from PubChem (CID 168903042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).