(5Z)-5-[[10-[(Z)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]spiro[3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile

C30H24N6O4S2 — CID 165074846

About (5Z)-5-[[10-[(Z)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]spiro[3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile

(5Z)-5-[[10-[(Z)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]spiro[3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 165074846) has the molecular formula C30H24N6O4S2 and a molecular weight of 596.69 g/mol. Its IUPAC name is (5Z)-5-[[10-[(Z)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]spiro[3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5Z)-5-[[10-[(Z)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]spiro[3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile
• PubChem CID: 165074846
• Molecular Formula: C30H24N6O4S2
• Molecular Weight: 596.69 g/mol
• Exact Mass: 596.13
• IUPAC Name: (5Z)-5-[[10-[(Z)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]spiro[3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile
• SMILES: CC1=C(C#N)C(=O)N(C)C(=O)/C1=C\c1nc2c(s1)-c1sc(/C=C3\C(=O)N(C)C(=O)C(C#N)=C3C)nc1C21CCCCC1
• InChI: InChI=1S/C30H24N6O4S2/c1-14-16(26(37)35(3)28(39)18(14)12-31)10-20-33-24-22(41-20)23-25(30(24)8-6-5-7-9-30)34-21(42-23)11-17-15(2)19(13-32)29(40)36(4)27(17)38/h10-11H,5-9H2,1-4H3/b16-10-,17-11-
• InChIKey: QLPFJYOUOVBAOS-APGQMXJTSA-N
• XLogP: 4.27
• TPSA: 148.12 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.69
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[10-[(Z)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]spiro[3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile?

The IUPAC name of (5Z)-5-[[10-[(Z)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]spiro[3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile (CID 165074846) is (5Z)-5-[[10-[(Z)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]spiro[3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile.

What is the SMILES notation for (5Z)-5-[[10-[(Z)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]spiro[3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile?

The canonical SMILES for (5Z)-5-[[10-[(Z)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]spiro[3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile is CC1=C(C#N)C(=O)N(C)C(=O)/C1=C\c1nc2c(s1)-c1sc(/C=C3\C(=O)N(C)C(=O)C(C#N)=C3C)nc1C21CCCCC1.

What is the InChIKey of (5Z)-5-[[10-[(Z)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]spiro[3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile?

The InChIKey is QLPFJYOUOVBAOS-APGQMXJTSA-N. The full InChI is InChI=1S/C30H24N6O4S2/c1-14-16(26(37)35(3)28(39)18(14)12-31)10-20-33-24-22(41-20)23-25(30(24)8-6-5-7-9-30)34-21(42-23)11-17-15(2)19(13-32)29(40)36(4)27(17)38/h10-11H,5-9H2,1-4H3/b16-10-,17-11-.

What are the key properties of (5Z)-5-[[10-[(Z)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]spiro[3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile?

(5Z)-5-[[10-[(Z)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]spiro[3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 596.69 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[10-[(Z)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]spiro[3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 165074846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).