1-(4-methylphenyl)-4-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butane-1,4-dione

C23H26N2O6 — CID 108545696

IUPAC1-(4-methylphenyl)-4-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)N2CCCN(C(=O)c3cc(O)c(O)c(O)c3)CC2)cc1
InChIInChI=1S/C23H26N2O6/c1-15-3-5-16(6-4-15)18(26)7-8-21(29)24-9-2-10-25(12-11-24)23(31)17-13-19(27)22(30)20(28)14-17/h3-6,13-14,27-28,30H,2,7-12H2,1H3
InChIKeyCYHHQFPMXNUZJA-UHFFFAOYSA-N
MW426.47 g/mol
LogP2.45
Rot. Bonds5

About 1-(4-methylphenyl)-4-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butane-1,4-dione

1-(4-methylphenyl)-4-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butane-1,4-dione (PubChem CID 108545696) has the molecular formula C23H26N2O6 and a molecular weight of 426.47 g/mol. Its IUPAC name is 1-(4-methylphenyl)-4-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(4-methylphenyl)-4-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butane-1,4-dione
PubChem CID108545696
Molecular FormulaC23H26N2O6
Molecular Weight426.47 g/mol
Exact Mass426.18
IUPAC Name1-(4-methylphenyl)-4-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)N2CCCN(C(=O)c3cc(O)c(O)c(O)c3)CC2)cc1
InChIInChI=1S/C23H26N2O6/c1-15-3-5-16(6-4-15)18(26)7-8-21(29)24-9-2-10-25(12-11-24)23(31)17-13-19(27)22(30)20(28)14-17/h3-6,13-14,27-28,30H,2,7-12H2,1H3
InChIKeyCYHHQFPMXNUZJA-UHFFFAOYSA-N
XLogP2.45
TPSA118.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylphenyl)-4-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]butane-1,4-dione
CID 108534832
1-(4-acetyl-1,4-diazepan-1-yl)-4-(4-methylphenyl)butane-1,4-dione
CID 134039071
1-(azepan-1-yl)-4-(4-methylphenyl)butane-1,4-dione
CID 2097562
1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108535246
1-(4-methylphenyl)-4-[4-[3-(4-methylphenyl)propanoyl]-1,4-diazepan-1-yl]butane-1,4-dione
CID 108546073
1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108546084
4-(4-methylphenoxy)-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]butan-1-one
CID 108534850
1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108546080
1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108546040
1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108544711
1-(4-methylphenyl)-4-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]butane-1,4-dione
CID 108545552
methyl 4-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-4-oxobutanoate
CID 110797625

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-4-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butane-1,4-dione?
The IUPAC name of 1-(4-methylphenyl)-4-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butane-1,4-dione (CID 108545696) is 1-(4-methylphenyl)-4-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(4-methylphenyl)-4-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(4-methylphenyl)-4-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butane-1,4-dione is Cc1ccc(C(=O)CCC(=O)N2CCCN(C(=O)c3cc(O)c(O)c(O)c3)CC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-4-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butane-1,4-dione?
The InChIKey is CYHHQFPMXNUZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O6/c1-15-3-5-16(6-4-15)18(26)7-8-21(29)24-9-2-10-25(12-11-24)23(31)17-13-19(27)22(30)20(28)14-17/h3-6,13-14,27-28,30H,2,7-12H2,1H3.
What are the key properties of 1-(4-methylphenyl)-4-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butane-1,4-dione?
1-(4-methylphenyl)-4-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butane-1,4-dione has a molecular weight of 426.47 g/mol, XLogP of 2.45, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-4-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butane-1,4-dione is sourced from PubChem (CID 108545696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).