5-[[7-[1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-8H-naphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-yl-1H-naphthalen-1-yl]methylidene]-1,3-diazinane-2,4,6-trione

C38H34N4O12 — CID 4667198

About 5-[[7-[1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-8H-naphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-yl-1H-naphthalen-1-yl]methylidene]-1,3-diazinane-2,4,6-trione

5-[[7-[1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-8H-naphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-yl-1H-naphthalen-1-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 4667198) has the molecular formula C38H34N4O12 and a molecular weight of 738.71 g/mol. Its IUPAC name is 5-[[7-[1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-8H-naphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-yl-1H-naphthalen-1-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 5-[[7-[1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-8H-naphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-yl-1H-naphthalen-1-yl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 4667198
• Molecular Formula: C38H34N4O12
• Molecular Weight: 738.71 g/mol
• Exact Mass: 738.22
• IUPAC Name: 5-[[7-[1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-8H-naphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-yl-1H-naphthalen-1-yl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(C=C1C(=O)NC(=O)NC1=O)C(=O)C(O)=C3C(C)C)C(C=C1C(=O)NC(=O)NC1=O)C(=O)C(O)=C2C(C)C
• InChI: InChI=1S/C38H34N4O12/c1-11(2)21-15-7-13(5)23(29(45)25(15)17(27(43)31(21)47)9-19-33(49)39-37(53)40-34(19)50)24-14(6)8-16-22(12(3)4)32(48)28(44)18(26(16)30(24)46)10-20-35(51)41-38(54)42-36(20)52/h7-12,17-18,45-48H,1-6H3,(H2,39,40,49,50,53)(H2,41,42,51,52,54)
• InChIKey: OIORHSUREQPUOV-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 265.60 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	738.71
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[7-[1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-8H-naphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-yl-1H-naphthalen-1-yl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of 5-[[7-[1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-8H-naphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-yl-1H-naphthalen-1-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 4667198) is 5-[[7-[1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-8H-naphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-yl-1H-naphthalen-1-yl]methylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 5-[[7-[1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-8H-naphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-yl-1H-naphthalen-1-yl]methylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 5-[[7-[1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-8H-naphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-yl-1H-naphthalen-1-yl]methylidene]-1,3-diazinane-2,4,6-trione is Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(C=C1C(=O)NC(=O)NC1=O)C(=O)C(O)=C3C(C)C)C(C=C1C(=O)NC(=O)NC1=O)C(=O)C(O)=C2C(C)C.

What is the InChIKey of 5-[[7-[1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-8H-naphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-yl-1H-naphthalen-1-yl]methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is OIORHSUREQPUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N4O12/c1-11(2)21-15-7-13(5)23(29(45)25(15)17(27(43)31(21)47)9-19-33(49)39-37(53)40-34(19)50)24-14(6)8-16-22(12(3)4)32(48)28(44)18(26(16)30(24)46)10-20-35(51)41-38(54)42-36(20)52/h7-12,17-18,45-48H,1-6H3,(H2,39,40,49,50,53)(H2,41,42,51,52,54).

What are the key properties of 5-[[7-[1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-8H-naphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-yl-1H-naphthalen-1-yl]methylidene]-1,3-diazinane-2,4,6-trione?

5-[[7-[1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-8H-naphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-yl-1H-naphthalen-1-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 738.71 g/mol, XLogP of 3.15, 5 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[7-[1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-8H-naphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-yl-1H-naphthalen-1-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 4667198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).