5-[(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C27H32N2O4 — CID 3763105

IUPAC5-[(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CN2CCn3c4c(c5cc(C6CCCCC6)ccc53)CCCC42)C(=O)O1
InChIInChI=1S/C27H32N2O4/c1-27(2)32-25(30)21(26(31)33-27)16-28-13-14-29-22-12-11-18(17-7-4-3-5-8-17)15-20(22)19-9-6-10-23(28)24(19)29/h11-12,15-17,23H,3-10,13-14H2,1-2H3
InChIKeyLZMZQJJMHUSGTQ-UHFFFAOYSA-N
MW448.56 g/mol
LogP5.10
Rot. Bonds2

About 5-[(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 3763105) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is 5-[(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID3763105
Molecular FormulaC27H32N2O4
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC Name5-[(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CN2CCn3c4c(c5cc(C6CCCCC6)ccc53)CCCC42)C(=O)O1
InChIInChI=1S/C27H32N2O4/c1-27(2)32-25(30)21(26(31)33-27)16-28-13-14-29-22-12-11-18(17-7-4-3-5-8-17)15-20(22)19-9-6-10-23(28)24(19)29/h11-12,15-17,23H,3-10,13-14H2,1-2H3
InChIKeyLZMZQJJMHUSGTQ-UHFFFAOYSA-N
XLogP5.10
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.56
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 3763105) is 5-[(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CN2CCn3c4c(c5cc(C6CCCCC6)ccc53)CCCC42)C(=O)O1.
What is the InChIKey of 5-[(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is LZMZQJJMHUSGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O4/c1-27(2)32-25(30)21(26(31)33-27)16-28-13-14-29-22-12-11-18(17-7-4-3-5-8-17)15-20(22)19-9-6-10-23(28)24(19)29/h11-12,15-17,23H,3-10,13-14H2,1-2H3.
What are the key properties of 5-[(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 448.56 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 3763105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).