5-[(13,13-dimethylspiro[3-selena-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaene-7,1'-cyclopentane]-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

C31H29N3O3Se — CID 164816591

IUPAC5-[(13,13-dimethylspiro[3-selena-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaene-7,1'-cyclopentane]-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(=Cc2cc3c([se]2)N2c4ccccc4C(C)(C)c4cccc(c42)C32CCCC2)C(=O)N(C)C1=O
InChIInChI=1S/C31H29N3O3Se/c1-30(2)20-10-5-6-13-24(20)34-25-21(30)11-9-12-22(25)31(14-7-8-15-31)23-17-18(38-28(23)34)16-19-26(35)32(3)29(37)33(4)27(19)36/h5-6,9-13,16-17H,7-8,14-15H2,1-4H3
InChIKeyMFEKFHGNUKTODA-UHFFFAOYSA-N
MW570.55 g/mol
LogP5.46
Rot. Bonds1

About 5-[(13,13-dimethylspiro[3-selena-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaene-7,1'-cyclopentane]-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

5-[(13,13-dimethylspiro[3-selena-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaene-7,1'-cyclopentane]-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 164816591) has the molecular formula C31H29N3O3Se and a molecular weight of 570.55 g/mol. Its IUPAC name is 5-[(13,13-dimethylspiro[3-selena-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaene-7,1'-cyclopentane]-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(13,13-dimethylspiro[3-selena-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaene-7,1'-cyclopentane]-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID164816591
Molecular FormulaC31H29N3O3Se
Molecular Weight570.55 g/mol
Exact Mass571.14
IUPAC Name5-[(13,13-dimethylspiro[3-selena-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaene-7,1'-cyclopentane]-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(=Cc2cc3c([se]2)N2c4ccccc4C(C)(C)c4cccc(c42)C32CCCC2)C(=O)N(C)C1=O
InChIInChI=1S/C31H29N3O3Se/c1-30(2)20-10-5-6-13-24(20)34-25-21(30)11-9-12-22(25)31(14-7-8-15-31)23-17-18(38-28(23)34)16-19-26(35)32(3)29(37)33(4)27(19)36/h5-6,9-13,16-17H,7-8,14-15H2,1-4H3
InChIKeyMFEKFHGNUKTODA-UHFFFAOYSA-N
XLogP5.46
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.55
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[(13,13-dimethylspiro[3-selena-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaene-7,1'-cyclopentane]-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(13,13-dimethylspiro[3-selena-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaene-7,1'-cyclopentane]-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(13,13-dimethylspiro[3-selena-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaene-7,1'-cyclopentane]-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 164816591) is 5-[(13,13-dimethylspiro[3-selena-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaene-7,1'-cyclopentane]-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(13,13-dimethylspiro[3-selena-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaene-7,1'-cyclopentane]-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(13,13-dimethylspiro[3-selena-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaene-7,1'-cyclopentane]-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is CN1C(=O)C(=Cc2cc3c([se]2)N2c4ccccc4C(C)(C)c4cccc(c42)C32CCCC2)C(=O)N(C)C1=O.
What is the InChIKey of 5-[(13,13-dimethylspiro[3-selena-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaene-7,1'-cyclopentane]-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is MFEKFHGNUKTODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O3Se/c1-30(2)20-10-5-6-13-24(20)34-25-21(30)11-9-12-22(25)31(14-7-8-15-31)23-17-18(38-28(23)34)16-19-26(35)32(3)29(37)33(4)27(19)36/h5-6,9-13,16-17H,7-8,14-15H2,1-4H3.
What are the key properties of 5-[(13,13-dimethylspiro[3-selena-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaene-7,1'-cyclopentane]-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
5-[(13,13-dimethylspiro[3-selena-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaene-7,1'-cyclopentane]-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 570.55 g/mol, XLogP of 5.46, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(13,13-dimethylspiro[3-selena-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaene-7,1'-cyclopentane]-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 164816591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).