5-[3-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-2-oxo-1H-indol-3-yl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

C20H19N5O7 — CID 12035126

IUPAC5-[3-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-2-oxo-1H-indol-3-yl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(C2(C3C(=O)N(C)C(=O)N(C)C3=O)C(=O)Nc3ccccc32)C(=O)N(C)C1=O
InChIInChI=1S/C20H19N5O7/c1-22-13(26)11(14(27)23(2)18(22)31)20(9-7-5-6-8-10(9)21-17(20)30)12-15(28)24(3)19(32)25(4)16(12)29/h5-8,11-12H,1-4H3,(H,21,30)
InChIKeyLYBIHXRQQJCTLA-UHFFFAOYSA-N
MW441.40 g/mol
LogP-0.79
Rot. Bonds2

About 5-[3-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-2-oxo-1H-indol-3-yl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

5-[3-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-2-oxo-1H-indol-3-yl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 12035126) has the molecular formula C20H19N5O7 and a molecular weight of 441.40 g/mol. Its IUPAC name is 5-[3-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-2-oxo-1H-indol-3-yl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[3-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-2-oxo-1H-indol-3-yl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID12035126
Molecular FormulaC20H19N5O7
Molecular Weight441.40 g/mol
Exact Mass441.13
IUPAC Name5-[3-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-2-oxo-1H-indol-3-yl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(C2(C3C(=O)N(C)C(=O)N(C)C3=O)C(=O)Nc3ccccc32)C(=O)N(C)C1=O
InChIInChI=1S/C20H19N5O7/c1-22-13(26)11(14(27)23(2)18(22)31)20(9-7-5-6-8-10(9)21-17(20)30)12-15(28)24(3)19(32)25(4)16(12)29/h5-8,11-12H,1-4H3,(H,21,30)
InChIKeyLYBIHXRQQJCTLA-UHFFFAOYSA-N
XLogP-0.79
TPSA144.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.40
LogP ≤ 5-0.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-2-oxo-1H-indol-3-yl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[3-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-2-oxo-1H-indol-3-yl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 12035126) is 5-[3-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-2-oxo-1H-indol-3-yl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[3-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-2-oxo-1H-indol-3-yl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[3-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-2-oxo-1H-indol-3-yl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is CN1C(=O)C(C2(C3C(=O)N(C)C(=O)N(C)C3=O)C(=O)Nc3ccccc32)C(=O)N(C)C1=O.
What is the InChIKey of 5-[3-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-2-oxo-1H-indol-3-yl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is LYBIHXRQQJCTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O7/c1-22-13(26)11(14(27)23(2)18(22)31)20(9-7-5-6-8-10(9)21-17(20)30)12-15(28)24(3)19(32)25(4)16(12)29/h5-8,11-12H,1-4H3,(H,21,30).
What are the key properties of 5-[3-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-2-oxo-1H-indol-3-yl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
5-[3-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-2-oxo-1H-indol-3-yl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 441.40 g/mol, XLogP of -0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-2-oxo-1H-indol-3-yl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 12035126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).