(5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione

C25H25N5O7 — CID 66522443

IUPAC(5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(CN2C(=O)NC(=O)/C(=C/c3cc([N+](=O)[O-])ccc3N3CCN(C(C)=O)CC3)C2=O)cc1
InChIInChI=1S/C25H25N5O7/c1-16(31)27-9-11-28(12-10-27)22-8-5-19(30(35)36)13-18(22)14-21-23(32)26-25(34)29(24(21)33)15-17-3-6-20(37-2)7-4-17/h3-8,13-14H,9-12,15H2,1-2H3,(H,26,32,34)/b21-14-
InChIKeyFXFQMFOXQAHFNA-STZFKDTASA-N
MW507.50 g/mol
LogP1.93
Rot. Bonds6

About (5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione

(5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione (PubChem CID 66522443) has the molecular formula C25H25N5O7 and a molecular weight of 507.50 g/mol. Its IUPAC name is (5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
PubChem CID66522443
Molecular FormulaC25H25N5O7
Molecular Weight507.50 g/mol
Exact Mass507.18
IUPAC Name(5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(CN2C(=O)NC(=O)/C(=C/c3cc([N+](=O)[O-])ccc3N3CCN(C(C)=O)CC3)C2=O)cc1
InChIInChI=1S/C25H25N5O7/c1-16(31)27-9-11-28(12-10-27)22-8-5-19(30(35)36)13-18(22)14-21-23(32)26-25(34)29(24(21)33)15-17-3-6-20(37-2)7-4-17/h3-8,13-14H,9-12,15H2,1-2H3,(H,26,32,34)/b21-14-
InChIKeyFXFQMFOXQAHFNA-STZFKDTASA-N
XLogP1.93
TPSA142.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.50
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione (CID 66522443) is (5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione is COc1ccc(CN2C(=O)NC(=O)/C(=C/c3cc([N+](=O)[O-])ccc3N3CCN(C(C)=O)CC3)C2=O)cc1.
What is the InChIKey of (5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is FXFQMFOXQAHFNA-STZFKDTASA-N. The full InChI is InChI=1S/C25H25N5O7/c1-16(31)27-9-11-28(12-10-27)22-8-5-19(30(35)36)13-18(22)14-21-23(32)26-25(34)29(24(21)33)15-17-3-6-20(37-2)7-4-17/h3-8,13-14H,9-12,15H2,1-2H3,(H,26,32,34)/b21-14-.
What are the key properties of (5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?
(5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 507.50 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 66522443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).