1,3,5-tris[8-[4-(4,5-dioxo-5-phenylpentyl)piperazin-1-yl]-8-oxooctyl]-1,3,5-triazinane-2,4,6-trione

C72H99N9O12 — CID 158077166

IUPAC1,3,5-tris[8-[4-(4,5-dioxo-5-phenylpentyl)piperazin-1-yl]-8-oxooctyl]-1,3,5-triazinane-2,4,6-trione
SMILESO=C(CCCN1CCN(C(=O)CCCCCCCn2c(=O)n(CCCCCCCC(=O)N3CCN(CCCC(=O)C(=O)c4ccccc4)CC3)c(=O)n(CCCCCCCC(=O)N3CCN(CCCC(=O)C(=O)c4ccccc4)CC3)c2=O)CC1)C(=O)c1ccccc1
InChIInChI=1S/C72H99N9O12/c82-61(67(88)58-28-13-10-14-29-58)34-25-40-73-46-52-76(53-47-73)64(85)37-19-4-1-7-22-43-79-70(91)80(44-23-8-2-5-20-38-65(86)77-54-48-74(49-55-77)41-26-35-62(83)68(89)59-30-15-11-16-31-59)72(93)81(71(79)92)45-24-9-3-6-21-39-66(87)78-56-50-75(51-57-78)42-27-36-63(84)69(90)60-32-17-12-18-33-60/h10-18,28-33H,1-9,19-27,34-57H2
InChIKeyFMNABRUEUUCREA-UHFFFAOYSA-N
MW1282.63 g/mol
LogP7.32
Rot. Bonds42

About 1,3,5-tris[8-[4-(4,5-dioxo-5-phenylpentyl)piperazin-1-yl]-8-oxooctyl]-1,3,5-triazinane-2,4,6-trione

1,3,5-tris[8-[4-(4,5-dioxo-5-phenylpentyl)piperazin-1-yl]-8-oxooctyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 158077166) has the molecular formula C72H99N9O12 and a molecular weight of 1282.63 g/mol. Its IUPAC name is 1,3,5-tris[8-[4-(4,5-dioxo-5-phenylpentyl)piperazin-1-yl]-8-oxooctyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3,5-tris[8-[4-(4,5-dioxo-5-phenylpentyl)piperazin-1-yl]-8-oxooctyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID158077166
Molecular FormulaC72H99N9O12
Molecular Weight1282.63 g/mol
Exact Mass1281.74
IUPAC Name1,3,5-tris[8-[4-(4,5-dioxo-5-phenylpentyl)piperazin-1-yl]-8-oxooctyl]-1,3,5-triazinane-2,4,6-trione
SMILESO=C(CCCN1CCN(C(=O)CCCCCCCn2c(=O)n(CCCCCCCC(=O)N3CCN(CCCC(=O)C(=O)c4ccccc4)CC3)c(=O)n(CCCCCCCC(=O)N3CCN(CCCC(=O)C(=O)c4ccccc4)CC3)c2=O)CC1)C(=O)c1ccccc1
InChIInChI=1S/C72H99N9O12/c82-61(67(88)58-28-13-10-14-29-58)34-25-40-73-46-52-76(53-47-73)64(85)37-19-4-1-7-22-43-79-70(91)80(44-23-8-2-5-20-38-65(86)77-54-48-74(49-55-77)41-26-35-62(83)68(89)59-30-15-11-16-31-59)72(93)81(71(79)92)45-24-9-3-6-21-39-66(87)78-56-50-75(51-57-78)42-27-36-63(84)69(90)60-32-17-12-18-33-60/h10-18,28-33H,1-9,19-27,34-57H2
InChIKeyFMNABRUEUUCREA-UHFFFAOYSA-N
XLogP7.32
TPSA239.07 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds42
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001282.63
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1,3,5-tris[8-[4-(4,5-dioxo-5-phenylpentyl)piperazin-1-yl]-8-oxooctyl]-1,3,5-triazinane-2,4,6-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris[8-[4-(4,5-dioxo-5-phenylpentyl)piperazin-1-yl]-8-oxooctyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3,5-tris[8-[4-(4,5-dioxo-5-phenylpentyl)piperazin-1-yl]-8-oxooctyl]-1,3,5-triazinane-2,4,6-trione (CID 158077166) is 1,3,5-tris[8-[4-(4,5-dioxo-5-phenylpentyl)piperazin-1-yl]-8-oxooctyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3,5-tris[8-[4-(4,5-dioxo-5-phenylpentyl)piperazin-1-yl]-8-oxooctyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3,5-tris[8-[4-(4,5-dioxo-5-phenylpentyl)piperazin-1-yl]-8-oxooctyl]-1,3,5-triazinane-2,4,6-trione is O=C(CCCN1CCN(C(=O)CCCCCCCn2c(=O)n(CCCCCCCC(=O)N3CCN(CCCC(=O)C(=O)c4ccccc4)CC3)c(=O)n(CCCCCCCC(=O)N3CCN(CCCC(=O)C(=O)c4ccccc4)CC3)c2=O)CC1)C(=O)c1ccccc1.
What is the InChIKey of 1,3,5-tris[8-[4-(4,5-dioxo-5-phenylpentyl)piperazin-1-yl]-8-oxooctyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is FMNABRUEUUCREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H99N9O12/c82-61(67(88)58-28-13-10-14-29-58)34-25-40-73-46-52-76(53-47-73)64(85)37-19-4-1-7-22-43-79-70(91)80(44-23-8-2-5-20-38-65(86)77-54-48-74(49-55-77)41-26-35-62(83)68(89)59-30-15-11-16-31-59)72(93)81(71(79)92)45-24-9-3-6-21-39-66(87)78-56-50-75(51-57-78)42-27-36-63(84)69(90)60-32-17-12-18-33-60/h10-18,28-33H,1-9,19-27,34-57H2.
What are the key properties of 1,3,5-tris[8-[4-(4,5-dioxo-5-phenylpentyl)piperazin-1-yl]-8-oxooctyl]-1,3,5-triazinane-2,4,6-trione?
1,3,5-tris[8-[4-(4,5-dioxo-5-phenylpentyl)piperazin-1-yl]-8-oxooctyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 1282.63 g/mol, XLogP of 7.32, 42 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris[8-[4-(4,5-dioxo-5-phenylpentyl)piperazin-1-yl]-8-oxooctyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 158077166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).