1-[1-[1-[[1-[2,5-dimethyl-4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoyl]-4-fluoropiperidin-4-yl]methyl]piperidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione

C46H57FN10O5 — CID 176562715

About 1-[1-[1-[[1-[2,5-dimethyl-4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoyl]-4-fluoropiperidin-4-yl]methyl]piperidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione

1-[1-[1-[[1-[2,5-dimethyl-4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoyl]-4-fluoropiperidin-4-yl]methyl]piperidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione (PubChem CID 176562715) has the molecular formula C46H57FN10O5 and a molecular weight of 849.02 g/mol. Its IUPAC name is 1-[1-[1-[[1-[2,5-dimethyl-4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoyl]-4-fluoropiperidin-4-yl]methyl]piperidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[1-[1-[[1-[2,5-dimethyl-4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoyl]-4-fluoropiperidin-4-yl]methyl]piperidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 176562715
• Molecular Formula: C46H57FN10O5
• Molecular Weight: 849.02 g/mol
• Exact Mass: 848.45
• IUPAC Name: 1-[1-[1-[[1-[2,5-dimethyl-4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoyl]-4-fluoropiperidin-4-yl]methyl]piperidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione
• SMILES: Cc1cc(C2CN(C(/C=C(\N)c3ccccc3O)=C(N)N)CCO2)c(C)cc1C(=O)N1CCC(F)(CN2CCC(n3cc(C)c4cc(N5CCC(=O)NC5=O)cnc43)CC2)CC1
• InChI: InChI=1S/C46H57FN10O5/c1-28-21-36(29(2)20-34(28)40-26-55(18-19-62-40)38(42(49)50)23-37(48)33-6-4-5-7-39(33)58)44(60)54-16-11-46(47,12-17-54)27-53-13-8-31(9-14-53)57-25-30(3)35-22-32(24-51-43(35)57)56-15-10-41(59)52-45(56)61/h4-7,20-25,31,40,58H,8-19,26-27,48-50H2,1-3H3,(H,52,59,61)/b37-23-
• InChIKey: NTDIIFJBJNTAEQ-RHKOWXKBSA-N
• XLogP: 4.85
• TPSA: 201.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.02
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-[[1-[2,5-dimethyl-4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoyl]-4-fluoropiperidin-4-yl]methyl]piperidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[1-[1-[[1-[2,5-dimethyl-4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoyl]-4-fluoropiperidin-4-yl]methyl]piperidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione (CID 176562715) is 1-[1-[1-[[1-[2,5-dimethyl-4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoyl]-4-fluoropiperidin-4-yl]methyl]piperidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[1-[1-[[1-[2,5-dimethyl-4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoyl]-4-fluoropiperidin-4-yl]methyl]piperidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[1-[1-[[1-[2,5-dimethyl-4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoyl]-4-fluoropiperidin-4-yl]methyl]piperidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione is Cc1cc(C2CN(C(/C=C(\N)c3ccccc3O)=C(N)N)CCO2)c(C)cc1C(=O)N1CCC(F)(CN2CCC(n3cc(C)c4cc(N5CCC(=O)NC5=O)cnc43)CC2)CC1.

What is the InChIKey of 1-[1-[1-[[1-[2,5-dimethyl-4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoyl]-4-fluoropiperidin-4-yl]methyl]piperidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione?

The InChIKey is NTDIIFJBJNTAEQ-RHKOWXKBSA-N. The full InChI is InChI=1S/C46H57FN10O5/c1-28-21-36(29(2)20-34(28)40-26-55(18-19-62-40)38(42(49)50)23-37(48)33-6-4-5-7-39(33)58)44(60)54-16-11-46(47,12-17-54)27-53-13-8-31(9-14-53)57-25-30(3)35-22-32(24-51-43(35)57)56-15-10-41(59)52-45(56)61/h4-7,20-25,31,40,58H,8-19,26-27,48-50H2,1-3H3,(H,52,59,61)/b37-23-.

What are the key properties of 1-[1-[1-[[1-[2,5-dimethyl-4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoyl]-4-fluoropiperidin-4-yl]methyl]piperidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione?

1-[1-[1-[[1-[2,5-dimethyl-4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoyl]-4-fluoropiperidin-4-yl]methyl]piperidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione has a molecular weight of 849.02 g/mol, XLogP of 4.85, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[1-[[1-[2,5-dimethyl-4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoyl]-4-fluoropiperidin-4-yl]methyl]piperidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 176562715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).