[3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-(4-prop-2-enoylpiperazine-1-carbonyl)amino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate

C51H68N8O8 — CID 168983242

About [3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-(4-prop-2-enoylpiperazine-1-carbonyl)amino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate

[3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-(4-prop-2-enoylpiperazine-1-carbonyl)amino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate (PubChem CID 168983242) has the molecular formula C51H68N8O8 and a molecular weight of 921.15 g/mol. Its IUPAC name is [3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-(4-prop-2-enoylpiperazine-1-carbonyl)amino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate.

Molecular Properties

• Compound Name: [3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-(4-prop-2-enoylpiperazine-1-carbonyl)amino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
• PubChem CID: 168983242
• Molecular Formula: C51H68N8O8
• Molecular Weight: 921.15 g/mol
• Exact Mass: 920.52
• IUPAC Name: [3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-(4-prop-2-enoylpiperazine-1-carbonyl)amino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
• SMILES: C=CC(=O)N1CCN(C(=O)N(C)C(C(=O)NC(Cc2cc(O)cc(-c3ccc4c(c3)c(CC(C)(C)COC=O)c(-c3cccnc3C(C)OC)n4CC)c2)C(=O)N2CCCCN2)C(C)C)CC1
• InChI: InChI=1S/C51H68N8O8/c1-10-44(62)56-21-23-57(24-22-56)50(65)55(8)46(33(3)4)48(63)54-42(49(64)59-20-13-12-19-53-59)27-35-25-37(28-38(61)26-35)36-16-17-43-40(29-36)41(30-51(6,7)31-67-32-60)47(58(43)11-2)39-15-14-18-52-45(39)34(5)66-9/h10,14-18,25-26,28-29,32-34,42,46,53,61H,1,11-13,19-24,27,30-31H2,2-9H3,(H,54,63)
• InChIKey: VIOAZQSRTKSPLM-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 178.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.15
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-(4-prop-2-enoylpiperazine-1-carbonyl)amino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate?

The IUPAC name of [3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-(4-prop-2-enoylpiperazine-1-carbonyl)amino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate (CID 168983242) is [3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-(4-prop-2-enoylpiperazine-1-carbonyl)amino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate.

What is the SMILES notation for [3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-(4-prop-2-enoylpiperazine-1-carbonyl)amino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate?

The canonical SMILES for [3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-(4-prop-2-enoylpiperazine-1-carbonyl)amino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate is C=CC(=O)N1CCN(C(=O)N(C)C(C(=O)NC(Cc2cc(O)cc(-c3ccc4c(c3)c(CC(C)(C)COC=O)c(-c3cccnc3C(C)OC)n4CC)c2)C(=O)N2CCCCN2)C(C)C)CC1.

What is the InChIKey of [3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-(4-prop-2-enoylpiperazine-1-carbonyl)amino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate?

The InChIKey is VIOAZQSRTKSPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H68N8O8/c1-10-44(62)56-21-23-57(24-22-56)50(65)55(8)46(33(3)4)48(63)54-42(49(64)59-20-13-12-19-53-59)27-35-25-37(28-38(61)26-35)36-16-17-43-40(29-36)41(30-51(6,7)31-67-32-60)47(58(43)11-2)39-15-14-18-52-45(39)34(5)66-9/h10,14-18,25-26,28-29,32-34,42,46,53,61H,1,11-13,19-24,27,30-31H2,2-9H3,(H,54,63).

What are the key properties of [3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-(4-prop-2-enoylpiperazine-1-carbonyl)amino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate?

[3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-(4-prop-2-enoylpiperazine-1-carbonyl)amino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate has a molecular weight of 921.15 g/mol, XLogP of 6.11, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-(4-prop-2-enoylpiperazine-1-carbonyl)amino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate is sourced from PubChem (CID 168983242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).