1-[1-[4-[[4-[4-[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-2-ium-4-yl]morpholin-2-yl]-2-methylbenzoyl]piperazin-1-yl]methyl]cyclohexyl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione

C45H53N10O5+ — CID 176562511

About 1-[1-[4-[[4-[4-[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-2-ium-4-yl]morpholin-2-yl]-2-methylbenzoyl]piperazin-1-yl]methyl]cyclohexyl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione

1-[1-[4-[[4-[4-[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-2-ium-4-yl]morpholin-2-yl]-2-methylbenzoyl]piperazin-1-yl]methyl]cyclohexyl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione (PubChem CID 176562511) has the molecular formula C45H53N10O5+ and a molecular weight of 813.98 g/mol. Its IUPAC name is 1-[1-[4-[[4-[4-[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-2-ium-4-yl]morpholin-2-yl]-2-methylbenzoyl]piperazin-1-yl]methyl]cyclohexyl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[1-[4-[[4-[4-[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-2-ium-4-yl]morpholin-2-yl]-2-methylbenzoyl]piperazin-1-yl]methyl]cyclohexyl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 176562511
• Molecular Formula: C45H53N10O5+
• Molecular Weight: 813.98 g/mol
• Exact Mass: 813.42
• IUPAC Name: 1-[1-[4-[[4-[4-[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-2-ium-4-yl]morpholin-2-yl]-2-methylbenzoyl]piperazin-1-yl]methyl]cyclohexyl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione
• SMILES: Cc1cc([C@H]2CN(c3cc(-c4ccccc4O)n[nH+]c3N)CCO2)ccc1C(=O)N1CCN(CC2CCC(n3cc(C)c4cc(N5CCC(=O)NC5=O)cnc43)CC2)CC1
• InChI: InChI=1S/C45H52N10O5/c1-28-21-31(40-27-53(19-20-60-40)38-23-37(49-50-42(38)46)35-5-3-4-6-39(35)56)9-12-34(28)44(58)52-17-15-51(16-18-52)26-30-7-10-32(11-8-30)55-25-29(2)36-22-33(24-47-43(36)55)54-14-13-41(57)48-45(54)59/h3-6,9,12,21-25,30,32,40,56H,7-8,10-11,13-20,26-27H2,1-2H3,(H2,46,50)(H,48,57,59)/p+1/t30?,32?,40-/m1/s1
• InChIKey: DALIJYXIKBSNFX-VFKJMXERSA-O
• XLogP: 5.03
• TPSA: 176.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	813.98
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[[4-[4-[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-2-ium-4-yl]morpholin-2-yl]-2-methylbenzoyl]piperazin-1-yl]methyl]cyclohexyl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[1-[4-[[4-[4-[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-2-ium-4-yl]morpholin-2-yl]-2-methylbenzoyl]piperazin-1-yl]methyl]cyclohexyl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione (CID 176562511) is 1-[1-[4-[[4-[4-[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-2-ium-4-yl]morpholin-2-yl]-2-methylbenzoyl]piperazin-1-yl]methyl]cyclohexyl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[1-[4-[[4-[4-[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-2-ium-4-yl]morpholin-2-yl]-2-methylbenzoyl]piperazin-1-yl]methyl]cyclohexyl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[1-[4-[[4-[4-[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-2-ium-4-yl]morpholin-2-yl]-2-methylbenzoyl]piperazin-1-yl]methyl]cyclohexyl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione is Cc1cc([C@H]2CN(c3cc(-c4ccccc4O)n[nH+]c3N)CCO2)ccc1C(=O)N1CCN(CC2CCC(n3cc(C)c4cc(N5CCC(=O)NC5=O)cnc43)CC2)CC1.

What is the InChIKey of 1-[1-[4-[[4-[4-[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-2-ium-4-yl]morpholin-2-yl]-2-methylbenzoyl]piperazin-1-yl]methyl]cyclohexyl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione?

The InChIKey is DALIJYXIKBSNFX-VFKJMXERSA-O. The full InChI is InChI=1S/C45H52N10O5/c1-28-21-31(40-27-53(19-20-60-40)38-23-37(49-50-42(38)46)35-5-3-4-6-39(35)56)9-12-34(28)44(58)52-17-15-51(16-18-52)26-30-7-10-32(11-8-30)55-25-29(2)36-22-33(24-47-43(36)55)54-14-13-41(57)48-45(54)59/h3-6,9,12,21-25,30,32,40,56H,7-8,10-11,13-20,26-27H2,1-2H3,(H2,46,50)(H,48,57,59)/p+1/t30?,32?,40-/m1/s1.

What are the key properties of 1-[1-[4-[[4-[4-[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-2-ium-4-yl]morpholin-2-yl]-2-methylbenzoyl]piperazin-1-yl]methyl]cyclohexyl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione?

1-[1-[4-[[4-[4-[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-2-ium-4-yl]morpholin-2-yl]-2-methylbenzoyl]piperazin-1-yl]methyl]cyclohexyl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione has a molecular weight of 813.98 g/mol, XLogP of 5.03, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[4-[[4-[4-[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-2-ium-4-yl]morpholin-2-yl]-2-methylbenzoyl]piperazin-1-yl]methyl]cyclohexyl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 176562511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).