1-[3-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]-1,4-dioxonaphthalen-2-yl]oxyphenyl]-1,3-diazinane-2,4-dione

C30H22N4O8 — CID 53364156

IUPAC1-[3-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]-1,4-dioxonaphthalen-2-yl]oxyphenyl]-1,3-diazinane-2,4-dione
SMILESO=C1CCN(c2cccc(OC3=C(Oc4cccc(N5CCC(=O)NC5=O)c4)C(=O)c4ccccc4C3=O)c2)C(=O)N1
InChIInChI=1S/C30H22N4O8/c35-23-11-13-33(29(39)31-23)17-5-3-7-19(15-17)41-27-25(37)21-9-1-2-10-22(21)26(38)28(27)42-20-8-4-6-18(16-20)34-14-12-24(36)32-30(34)40/h1-10,15-16H,11-14H2,(H,31,35,39)(H,32,36,40)
InChIKeyUKSFLHBPGMNKIH-UHFFFAOYSA-N
MW566.53 g/mol
LogP3.33
Rot. Bonds6

About 1-[3-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]-1,4-dioxonaphthalen-2-yl]oxyphenyl]-1,3-diazinane-2,4-dione

1-[3-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]-1,4-dioxonaphthalen-2-yl]oxyphenyl]-1,3-diazinane-2,4-dione (PubChem CID 53364156) has the molecular formula C30H22N4O8 and a molecular weight of 566.53 g/mol. Its IUPAC name is 1-[3-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]-1,4-dioxonaphthalen-2-yl]oxyphenyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[3-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]-1,4-dioxonaphthalen-2-yl]oxyphenyl]-1,3-diazinane-2,4-dione
PubChem CID53364156
Molecular FormulaC30H22N4O8
Molecular Weight566.53 g/mol
Exact Mass566.14
IUPAC Name1-[3-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]-1,4-dioxonaphthalen-2-yl]oxyphenyl]-1,3-diazinane-2,4-dione
SMILESO=C1CCN(c2cccc(OC3=C(Oc4cccc(N5CCC(=O)NC5=O)c4)C(=O)c4ccccc4C3=O)c2)C(=O)N1
InChIInChI=1S/C30H22N4O8/c35-23-11-13-33(29(39)31-23)17-5-3-7-19(15-17)41-27-25(37)21-9-1-2-10-22(21)26(38)28(27)42-20-8-4-6-18(16-20)34-14-12-24(36)32-30(34)40/h1-10,15-16H,11-14H2,(H,31,35,39)(H,32,36,40)
InChIKeyUKSFLHBPGMNKIH-UHFFFAOYSA-N
XLogP3.33
TPSA151.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.53
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 1-[3-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]-1,4-dioxonaphthalen-2-yl]oxyphenyl]-1,3-diazinane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]-1,4-dioxonaphthalen-2-yl]oxyphenyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[3-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]-1,4-dioxonaphthalen-2-yl]oxyphenyl]-1,3-diazinane-2,4-dione (CID 53364156) is 1-[3-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]-1,4-dioxonaphthalen-2-yl]oxyphenyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[3-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]-1,4-dioxonaphthalen-2-yl]oxyphenyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[3-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]-1,4-dioxonaphthalen-2-yl]oxyphenyl]-1,3-diazinane-2,4-dione is O=C1CCN(c2cccc(OC3=C(Oc4cccc(N5CCC(=O)NC5=O)c4)C(=O)c4ccccc4C3=O)c2)C(=O)N1.
What is the InChIKey of 1-[3-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]-1,4-dioxonaphthalen-2-yl]oxyphenyl]-1,3-diazinane-2,4-dione?
The InChIKey is UKSFLHBPGMNKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N4O8/c35-23-11-13-33(29(39)31-23)17-5-3-7-19(15-17)41-27-25(37)21-9-1-2-10-22(21)26(38)28(27)42-20-8-4-6-18(16-20)34-14-12-24(36)32-30(34)40/h1-10,15-16H,11-14H2,(H,31,35,39)(H,32,36,40).
What are the key properties of 1-[3-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]-1,4-dioxonaphthalen-2-yl]oxyphenyl]-1,3-diazinane-2,4-dione?
1-[3-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]-1,4-dioxonaphthalen-2-yl]oxyphenyl]-1,3-diazinane-2,4-dione has a molecular weight of 566.53 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]-1,4-dioxonaphthalen-2-yl]oxyphenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 53364156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).