1,3-dimethylspiro[1,3-diazinane-5,9'-2,13,19-triazatetracyclo[9.8.0.02,8.013,18]nonadeca-1(11),14,16,18-tetraene]-2,4,6,12'-tetrone

C21H23N5O4 — CID 4889019

IUPAC1,3-dimethylspiro[1,3-diazinane-5,9'-2,13,19-triazatetracyclo[9.8.0.02,8.013,18]nonadeca-1(11),14,16,18-tetraene]-2,4,6,12'-tetrone
SMILESCN1C(=O)N(C)C(=O)C2(Cc3c(nc4ccccn4c3=O)N3CCCCCC32)C1=O
InChIInChI=1S/C21H23N5O4/c1-23-18(28)21(19(29)24(2)20(23)30)12-13-16(25-10-6-3-4-8-14(21)25)22-15-9-5-7-11-26(15)17(13)27/h5,7,9,11,14H,3-4,6,8,10,12H2,1-2H3
InChIKeySJGZMEXDTAGOOK-UHFFFAOYSA-N
MW409.45 g/mol
LogP1.04
Rot. Bonds

About 1,3-dimethylspiro[1,3-diazinane-5,9'-2,13,19-triazatetracyclo[9.8.0.02,8.013,18]nonadeca-1(11),14,16,18-tetraene]-2,4,6,12'-tetrone

1,3-dimethylspiro[1,3-diazinane-5,9'-2,13,19-triazatetracyclo[9.8.0.02,8.013,18]nonadeca-1(11),14,16,18-tetraene]-2,4,6,12'-tetrone (PubChem CID 4889019) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is 1,3-dimethylspiro[1,3-diazinane-5,9'-2,13,19-triazatetracyclo[9.8.0.02,8.013,18]nonadeca-1(11),14,16,18-tetraene]-2,4,6,12'-tetrone.

Molecular Properties

Compound Name1,3-dimethylspiro[1,3-diazinane-5,9'-2,13,19-triazatetracyclo[9.8.0.02,8.013,18]nonadeca-1(11),14,16,18-tetraene]-2,4,6,12'-tetrone
PubChem CID4889019
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Name1,3-dimethylspiro[1,3-diazinane-5,9'-2,13,19-triazatetracyclo[9.8.0.02,8.013,18]nonadeca-1(11),14,16,18-tetraene]-2,4,6,12'-tetrone
SMILESCN1C(=O)N(C)C(=O)C2(Cc3c(nc4ccccn4c3=O)N3CCCCCC32)C1=O
InChIInChI=1S/C21H23N5O4/c1-23-18(28)21(19(29)24(2)20(23)30)12-13-16(25-10-6-3-4-8-14(21)25)22-15-9-5-7-11-26(15)17(13)27/h5,7,9,11,14H,3-4,6,8,10,12H2,1-2H3
InChIKeySJGZMEXDTAGOOK-UHFFFAOYSA-N
XLogP1.04
TPSA95.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1,3-dimethylspiro[1,3-diazinane-5,9'-2,13,19-triazatetracyclo[9.8.0.02,8.013,18]nonadeca-1(11),14,16,18-tetraene]-2,4,6,12'-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylspiro[1,3-diazinane-5,9'-2,13,19-triazatetracyclo[9.8.0.02,8.013,18]nonadeca-1(11),14,16,18-tetraene]-2,4,6,12'-tetrone?
The IUPAC name of 1,3-dimethylspiro[1,3-diazinane-5,9'-2,13,19-triazatetracyclo[9.8.0.02,8.013,18]nonadeca-1(11),14,16,18-tetraene]-2,4,6,12'-tetrone (CID 4889019) is 1,3-dimethylspiro[1,3-diazinane-5,9'-2,13,19-triazatetracyclo[9.8.0.02,8.013,18]nonadeca-1(11),14,16,18-tetraene]-2,4,6,12'-tetrone.
What is the SMILES notation for 1,3-dimethylspiro[1,3-diazinane-5,9'-2,13,19-triazatetracyclo[9.8.0.02,8.013,18]nonadeca-1(11),14,16,18-tetraene]-2,4,6,12'-tetrone?
The canonical SMILES for 1,3-dimethylspiro[1,3-diazinane-5,9'-2,13,19-triazatetracyclo[9.8.0.02,8.013,18]nonadeca-1(11),14,16,18-tetraene]-2,4,6,12'-tetrone is CN1C(=O)N(C)C(=O)C2(Cc3c(nc4ccccn4c3=O)N3CCCCCC32)C1=O.
What is the InChIKey of 1,3-dimethylspiro[1,3-diazinane-5,9'-2,13,19-triazatetracyclo[9.8.0.02,8.013,18]nonadeca-1(11),14,16,18-tetraene]-2,4,6,12'-tetrone?
The InChIKey is SJGZMEXDTAGOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-23-18(28)21(19(29)24(2)20(23)30)12-13-16(25-10-6-3-4-8-14(21)25)22-15-9-5-7-11-26(15)17(13)27/h5,7,9,11,14H,3-4,6,8,10,12H2,1-2H3.
What are the key properties of 1,3-dimethylspiro[1,3-diazinane-5,9'-2,13,19-triazatetracyclo[9.8.0.02,8.013,18]nonadeca-1(11),14,16,18-tetraene]-2,4,6,12'-tetrone?
1,3-dimethylspiro[1,3-diazinane-5,9'-2,13,19-triazatetracyclo[9.8.0.02,8.013,18]nonadeca-1(11),14,16,18-tetraene]-2,4,6,12'-tetrone has a molecular weight of 409.45 g/mol, XLogP of 1.04, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylspiro[1,3-diazinane-5,9'-2,13,19-triazatetracyclo[9.8.0.02,8.013,18]nonadeca-1(11),14,16,18-tetraene]-2,4,6,12'-tetrone is sourced from PubChem (CID 4889019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).