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-7,2'-adamantane]-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

C36H35N3O3Se — CID 164816582

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-7,2'-adamantane]-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-7,2'-adamantane]-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 164816582) has the molecular formula C36H35N3O3Se and a molecular weight of 636.65 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-7,2'-adamantane]-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 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-7,2'-adamantane]-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
• PubChem CID: 164816582
• Molecular Formula: C36H35N3O3Se
• Molecular Weight: 636.65 g/mol
• Exact Mass: 637.18
• IUPAC Name: 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-7,2'-adamantane]-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
• SMILES: CN1C(=O)C(=Cc2cc3c([se]2)N2c4ccccc4C(C)(C)c4cccc(c42)C32C3CC4CC(C3)CC2C4)C(=O)N(C)C1=O
• InChI: InChI=1S/C36H35N3O3Se/c1-35(2)25-8-5-6-11-29(25)39-30-26(35)9-7-10-27(30)36(21-13-19-12-20(15-21)16-22(36)14-19)28-18-23(43-33(28)39)17-24-31(40)37(3)34(42)38(4)32(24)41/h5-11,17-22H,12-16H2,1-4H3
• InChIKey: WORCZRCWKJAOLK-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 60.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.65
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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'}

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-7,2'-adamantane]-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-7,2'-adamantane]-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 164816582) 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-7,2'-adamantane]-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-7,2'-adamantane]-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-7,2'-adamantane]-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)C32C3CC4CC(C3)CC2C4)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-7,2'-adamantane]-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?

The InChIKey is WORCZRCWKJAOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N3O3Se/c1-35(2)25-8-5-6-11-29(25)39-30-26(35)9-7-10-27(30)36(21-13-19-12-20(15-21)16-22(36)14-19)28-18-23(43-33(28)39)17-24-31(40)37(3)34(42)38(4)32(24)41/h5-11,17-22H,12-16H2,1-4H3.

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-7,2'-adamantane]-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-7,2'-adamantane]-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 636.65 g/mol, XLogP of 6.34, 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-7,2'-adamantane]-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 164816582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).