4-methylidene-1-[3-methyl-1-[4-[[4-[3-methyl-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]-1,3-diazinan-2-one

C47H60N10O4 — CID 176562501

About 4-methylidene-1-[3-methyl-1-[4-[[4-[3-methyl-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]-1,3-diazinan-2-one

4-methylidene-1-[3-methyl-1-[4-[[4-[3-methyl-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]-1,3-diazinan-2-one (PubChem CID 176562501) has the molecular formula C47H60N10O4 and a molecular weight of 829.06 g/mol. Its IUPAC name is 4-methylidene-1-[3-methyl-1-[4-[[4-[3-methyl-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]-1,3-diazinan-2-one.

Molecular Properties

• Compound Name: 4-methylidene-1-[3-methyl-1-[4-[[4-[3-methyl-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]-1,3-diazinan-2-one
• PubChem CID: 176562501
• Molecular Formula: C47H60N10O4
• Molecular Weight: 829.06 g/mol
• Exact Mass: 828.48
• IUPAC Name: 4-methylidene-1-[3-methyl-1-[4-[[4-[3-methyl-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]-1,3-diazinan-2-one
• SMILES: C=C1CCN(c2cnc3c(c2)c(C)cn3C2CCC(CN3CCN(C(=O)c4ccc(C5CN(C(/C=C(\N)c6ccccc6O)=C(N)N)CC(C)O5)c(C)c4)CC3)CC2)C(=O)N1
• InChI: InChI=1S/C47H60N10O4/c1-29-21-34(11-14-37(29)43-28-55(26-32(4)61-43)41(44(49)50)23-40(48)38-7-5-6-8-42(38)58)46(59)54-19-17-53(18-20-54)27-33-9-12-35(13-10-33)57-25-30(2)39-22-36(24-51-45(39)57)56-16-15-31(3)52-47(56)60/h5-8,11,14,21-25,32-33,35,43,58H,3,9-10,12-13,15-20,26-28,48-50H2,1-2,4H3,(H,52,60)/b40-23-
• InChIKey: IFNOAZKSLYRVAI-LMOHNTGSSA-N
• XLogP: 5.83
• TPSA: 184.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	829.06
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methylidene-1-[3-methyl-1-[4-[[4-[3-methyl-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]-1,3-diazinan-2-one?

The IUPAC name of 4-methylidene-1-[3-methyl-1-[4-[[4-[3-methyl-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]-1,3-diazinan-2-one (CID 176562501) is 4-methylidene-1-[3-methyl-1-[4-[[4-[3-methyl-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]-1,3-diazinan-2-one.

What is the SMILES notation for 4-methylidene-1-[3-methyl-1-[4-[[4-[3-methyl-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]-1,3-diazinan-2-one?

The canonical SMILES for 4-methylidene-1-[3-methyl-1-[4-[[4-[3-methyl-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]-1,3-diazinan-2-one is C=C1CCN(c2cnc3c(c2)c(C)cn3C2CCC(CN3CCN(C(=O)c4ccc(C5CN(C(/C=C(\N)c6ccccc6O)=C(N)N)CC(C)O5)c(C)c4)CC3)CC2)C(=O)N1.

What is the InChIKey of 4-methylidene-1-[3-methyl-1-[4-[[4-[3-methyl-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]-1,3-diazinan-2-one?

The InChIKey is IFNOAZKSLYRVAI-LMOHNTGSSA-N. The full InChI is InChI=1S/C47H60N10O4/c1-29-21-34(11-14-37(29)43-28-55(26-32(4)61-43)41(44(49)50)23-40(48)38-7-5-6-8-42(38)58)46(59)54-19-17-53(18-20-54)27-33-9-12-35(13-10-33)57-25-30(2)39-22-36(24-51-45(39)57)56-16-15-31(3)52-47(56)60/h5-8,11,14,21-25,32-33,35,43,58H,3,9-10,12-13,15-20,26-28,48-50H2,1-2,4H3,(H,52,60)/b40-23-.

What are the key properties of 4-methylidene-1-[3-methyl-1-[4-[[4-[3-methyl-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]-1,3-diazinan-2-one?

4-methylidene-1-[3-methyl-1-[4-[[4-[3-methyl-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]-1,3-diazinan-2-one has a molecular weight of 829.06 g/mol, XLogP of 5.83, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methylidene-1-[3-methyl-1-[4-[[4-[3-methyl-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]-1,3-diazinan-2-one is sourced from PubChem (CID 176562501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).