4-[3-[4-[(Z)-(4-acetyl-3,6-dioxopiperazin-2-ylidene)methyl]-5-propan-2-ylimidazol-1-yl]propyl]-N-propan-2-ylpiperazine-1-carboxamide

C24H37N7O4 — CID 167152837

IUPAC4-[3-[4-[(Z)-(4-acetyl-3,6-dioxopiperazin-2-ylidene)methyl]-5-propan-2-ylimidazol-1-yl]propyl]-N-propan-2-ylpiperazine-1-carboxamide
SMILESCC(=O)N1CC(=O)N/C(=C\c2ncn(CCCN3CCN(C(=O)NC(C)C)CC3)c2C(C)C)C1=O
InChIInChI=1S/C24H37N7O4/c1-16(2)22-19(13-20-23(34)31(18(5)32)14-21(33)27-20)25-15-30(22)8-6-7-28-9-11-29(12-10-28)24(35)26-17(3)4/h13,15-17H,6-12,14H2,1-5H3,(H,26,35)(H,27,33)/b20-13-
InChIKeyLJAYLDZBVXURBB-MOSHPQCFSA-N
MW487.61 g/mol
LogP0.98
Rot. Bonds7

About 4-[3-[4-[(Z)-(4-acetyl-3,6-dioxopiperazin-2-ylidene)methyl]-5-propan-2-ylimidazol-1-yl]propyl]-N-propan-2-ylpiperazine-1-carboxamide

4-[3-[4-[(Z)-(4-acetyl-3,6-dioxopiperazin-2-ylidene)methyl]-5-propan-2-ylimidazol-1-yl]propyl]-N-propan-2-ylpiperazine-1-carboxamide (PubChem CID 167152837) has the molecular formula C24H37N7O4 and a molecular weight of 487.61 g/mol. Its IUPAC name is 4-[3-[4-[(Z)-(4-acetyl-3,6-dioxopiperazin-2-ylidene)methyl]-5-propan-2-ylimidazol-1-yl]propyl]-N-propan-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[3-[4-[(Z)-(4-acetyl-3,6-dioxopiperazin-2-ylidene)methyl]-5-propan-2-ylimidazol-1-yl]propyl]-N-propan-2-ylpiperazine-1-carboxamide
PubChem CID167152837
Molecular FormulaC24H37N7O4
Molecular Weight487.61 g/mol
Exact Mass487.29
IUPAC Name4-[3-[4-[(Z)-(4-acetyl-3,6-dioxopiperazin-2-ylidene)methyl]-5-propan-2-ylimidazol-1-yl]propyl]-N-propan-2-ylpiperazine-1-carboxamide
SMILESCC(=O)N1CC(=O)N/C(=C\c2ncn(CCCN3CCN(C(=O)NC(C)C)CC3)c2C(C)C)C1=O
InChIInChI=1S/C24H37N7O4/c1-16(2)22-19(13-20-23(34)31(18(5)32)14-21(33)27-20)25-15-30(22)8-6-7-28-9-11-29(12-10-28)24(35)26-17(3)4/h13,15-17H,6-12,14H2,1-5H3,(H,26,35)(H,27,33)/b20-13-
InChIKeyLJAYLDZBVXURBB-MOSHPQCFSA-N
XLogP0.98
TPSA119.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(Z)-(4-acetyl-3,6-dioxopiperazin-2-ylidene)methyl]-5-propan-2-ylimidazol-1-yl]propyl]-N-propan-2-ylpiperazine-1-carboxamide?
The IUPAC name of 4-[3-[4-[(Z)-(4-acetyl-3,6-dioxopiperazin-2-ylidene)methyl]-5-propan-2-ylimidazol-1-yl]propyl]-N-propan-2-ylpiperazine-1-carboxamide (CID 167152837) is 4-[3-[4-[(Z)-(4-acetyl-3,6-dioxopiperazin-2-ylidene)methyl]-5-propan-2-ylimidazol-1-yl]propyl]-N-propan-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[3-[4-[(Z)-(4-acetyl-3,6-dioxopiperazin-2-ylidene)methyl]-5-propan-2-ylimidazol-1-yl]propyl]-N-propan-2-ylpiperazine-1-carboxamide?
The canonical SMILES for 4-[3-[4-[(Z)-(4-acetyl-3,6-dioxopiperazin-2-ylidene)methyl]-5-propan-2-ylimidazol-1-yl]propyl]-N-propan-2-ylpiperazine-1-carboxamide is CC(=O)N1CC(=O)N/C(=C\c2ncn(CCCN3CCN(C(=O)NC(C)C)CC3)c2C(C)C)C1=O.
What is the InChIKey of 4-[3-[4-[(Z)-(4-acetyl-3,6-dioxopiperazin-2-ylidene)methyl]-5-propan-2-ylimidazol-1-yl]propyl]-N-propan-2-ylpiperazine-1-carboxamide?
The InChIKey is LJAYLDZBVXURBB-MOSHPQCFSA-N. The full InChI is InChI=1S/C24H37N7O4/c1-16(2)22-19(13-20-23(34)31(18(5)32)14-21(33)27-20)25-15-30(22)8-6-7-28-9-11-29(12-10-28)24(35)26-17(3)4/h13,15-17H,6-12,14H2,1-5H3,(H,26,35)(H,27,33)/b20-13-.
What are the key properties of 4-[3-[4-[(Z)-(4-acetyl-3,6-dioxopiperazin-2-ylidene)methyl]-5-propan-2-ylimidazol-1-yl]propyl]-N-propan-2-ylpiperazine-1-carboxamide?
4-[3-[4-[(Z)-(4-acetyl-3,6-dioxopiperazin-2-ylidene)methyl]-5-propan-2-ylimidazol-1-yl]propyl]-N-propan-2-ylpiperazine-1-carboxamide has a molecular weight of 487.61 g/mol, XLogP of 0.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[(Z)-(4-acetyl-3,6-dioxopiperazin-2-ylidene)methyl]-5-propan-2-ylimidazol-1-yl]propyl]-N-propan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 167152837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).