1-[3-ethyl-1-[4-[[4-[4-[6-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoyl]piperazin-1-yl]methyl]cyclohexyl]pyrrolo[2,3-b]pyridin-5-yl]-3-methyl-1-(3-oxopropyl)urea

C47H62N10O5 — CID 176562094

About 1-[3-ethyl-1-[4-[[4-[4-[6-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoyl]piperazin-1-yl]methyl]cyclohexyl]pyrrolo[2,3-b]pyridin-5-yl]-3-methyl-1-(3-oxopropyl)urea

1-[3-ethyl-1-[4-[[4-[4-[6-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoyl]piperazin-1-yl]methyl]cyclohexyl]pyrrolo[2,3-b]pyridin-5-yl]-3-methyl-1-(3-oxopropyl)urea (PubChem CID 176562094) has the molecular formula C47H62N10O5 and a molecular weight of 847.08 g/mol. Its IUPAC name is 1-[3-ethyl-1-[4-[[4-[4-[6-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoyl]piperazin-1-yl]methyl]cyclohexyl]pyrrolo[2,3-b]pyridin-5-yl]-3-methyl-1-(3-oxopropyl)urea.

Molecular Properties

• Compound Name: 1-[3-ethyl-1-[4-[[4-[4-[6-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoyl]piperazin-1-yl]methyl]cyclohexyl]pyrrolo[2,3-b]pyridin-5-yl]-3-methyl-1-(3-oxopropyl)urea
• PubChem CID: 176562094
• Molecular Formula: C47H62N10O5
• Molecular Weight: 847.08 g/mol
• Exact Mass: 846.49
• IUPAC Name: 1-[3-ethyl-1-[4-[[4-[4-[6-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoyl]piperazin-1-yl]methyl]cyclohexyl]pyrrolo[2,3-b]pyridin-5-yl]-3-methyl-1-(3-oxopropyl)urea
• SMILES: CCc1cn(C2CCC(CN3CCN(C(=O)c4ccc(C5CN(C(/C=C(\N)c6ccccc6O)=C(N)N)CC(C)O5)cc4)CC3)CC2)c2ncc(N(CCC=O)C(=O)NC)cc12
• InChI: InChI=1S/C47H62N10O5/c1-4-33-29-57(45-39(33)24-37(26-52-45)56(18-7-23-58)47(61)51-3)36-16-10-32(11-17-36)28-53-19-21-54(22-20-53)46(60)35-14-12-34(13-15-35)43-30-55(27-31(2)62-43)41(44(49)50)25-40(48)38-8-5-6-9-42(38)59/h5-6,8-9,12-15,23-26,29,31-32,36,43,59H,4,7,10-11,16-22,27-28,30,48-50H2,1-3H3,(H,51,61)/b40-25-
• InChIKey: RYLQDHUOJHBHIW-QNHWSJEBSA-N
• XLogP: 5.08
• TPSA: 201.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.08
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethyl-1-[4-[[4-[4-[6-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoyl]piperazin-1-yl]methyl]cyclohexyl]pyrrolo[2,3-b]pyridin-5-yl]-3-methyl-1-(3-oxopropyl)urea?

The IUPAC name of 1-[3-ethyl-1-[4-[[4-[4-[6-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoyl]piperazin-1-yl]methyl]cyclohexyl]pyrrolo[2,3-b]pyridin-5-yl]-3-methyl-1-(3-oxopropyl)urea (CID 176562094) is 1-[3-ethyl-1-[4-[[4-[4-[6-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoyl]piperazin-1-yl]methyl]cyclohexyl]pyrrolo[2,3-b]pyridin-5-yl]-3-methyl-1-(3-oxopropyl)urea.

What is the SMILES notation for 1-[3-ethyl-1-[4-[[4-[4-[6-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoyl]piperazin-1-yl]methyl]cyclohexyl]pyrrolo[2,3-b]pyridin-5-yl]-3-methyl-1-(3-oxopropyl)urea?

The canonical SMILES for 1-[3-ethyl-1-[4-[[4-[4-[6-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoyl]piperazin-1-yl]methyl]cyclohexyl]pyrrolo[2,3-b]pyridin-5-yl]-3-methyl-1-(3-oxopropyl)urea is CCc1cn(C2CCC(CN3CCN(C(=O)c4ccc(C5CN(C(/C=C(\N)c6ccccc6O)=C(N)N)CC(C)O5)cc4)CC3)CC2)c2ncc(N(CCC=O)C(=O)NC)cc12.

What is the InChIKey of 1-[3-ethyl-1-[4-[[4-[4-[6-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoyl]piperazin-1-yl]methyl]cyclohexyl]pyrrolo[2,3-b]pyridin-5-yl]-3-methyl-1-(3-oxopropyl)urea?

The InChIKey is RYLQDHUOJHBHIW-QNHWSJEBSA-N. The full InChI is InChI=1S/C47H62N10O5/c1-4-33-29-57(45-39(33)24-37(26-52-45)56(18-7-23-58)47(61)51-3)36-16-10-32(11-17-36)28-53-19-21-54(22-20-53)46(60)35-14-12-34(13-15-35)43-30-55(27-31(2)62-43)41(44(49)50)25-40(48)38-8-5-6-9-42(38)59/h5-6,8-9,12-15,23-26,29,31-32,36,43,59H,4,7,10-11,16-22,27-28,30,48-50H2,1-3H3,(H,51,61)/b40-25-.

What are the key properties of 1-[3-ethyl-1-[4-[[4-[4-[6-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoyl]piperazin-1-yl]methyl]cyclohexyl]pyrrolo[2,3-b]pyridin-5-yl]-3-methyl-1-(3-oxopropyl)urea?

1-[3-ethyl-1-[4-[[4-[4-[6-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoyl]piperazin-1-yl]methyl]cyclohexyl]pyrrolo[2,3-b]pyridin-5-yl]-3-methyl-1-(3-oxopropyl)urea has a molecular weight of 847.08 g/mol, XLogP of 5.08, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-ethyl-1-[4-[[4-[4-[6-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoyl]piperazin-1-yl]methyl]cyclohexyl]pyrrolo[2,3-b]pyridin-5-yl]-3-methyl-1-(3-oxopropyl)urea is sourced from PubChem (CID 176562094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).