(2,5-dioxopyrrolidin-1-yl) 6-[10-[(1E,3E,5E)-5-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)penta-1,3-dienyl]-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexanoate

C40H45N3O4 — CID 87244762

About (2,5-dioxopyrrolidin-1-yl) 6-[10-[(1E,3E,5E)-5-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)penta-1,3-dienyl]-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexanoate

(2,5-dioxopyrrolidin-1-yl) 6-[10-[(1E,3E,5E)-5-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)penta-1,3-dienyl]-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexanoate (PubChem CID 87244762) has the molecular formula C40H45N3O4 and a molecular weight of 631.82 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[10-[(1E,3E,5E)-5-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)penta-1,3-dienyl]-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 6-[10-[(1E,3E,5E)-5-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)penta-1,3-dienyl]-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexanoate
• PubChem CID: 87244762
• Molecular Formula: C40H45N3O4
• Molecular Weight: 631.82 g/mol
• Exact Mass: 631.34
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 6-[10-[(1E,3E,5E)-5-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)penta-1,3-dienyl]-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexanoate
• SMILES: CC1(CCCCCC(=O)ON2C(=O)CCC2=O)C(/C=C/C=C/C=C2/N3CCCc4cccc(c43)C2(C)C)=CN2CCc3cccc1c32
• InChI: InChI=1S/C40H45N3O4/c1-39(2)31-17-10-13-28-15-12-25-42(38(28)31)33(39)19-7-4-6-16-30-27-41-26-23-29-14-11-18-32(37(29)41)40(30,3)24-9-5-8-20-36(46)47-43-34(44)21-22-35(43)45/h4,6-7,10-11,13-14,16-19,27H,5,8-9,12,15,20-26H2,1-3H3/b7-4+,16-6+,33-19+
• InChIKey: ZWILNAWZWQPXGA-IJCWPINCSA-N
• XLogP: 7.50
• TPSA: 70.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.82
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[10-[(1E,3E,5E)-5-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)penta-1,3-dienyl]-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[10-[(1E,3E,5E)-5-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)penta-1,3-dienyl]-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexanoate (CID 87244762) is (2,5-dioxopyrrolidin-1-yl) 6-[10-[(1E,3E,5E)-5-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)penta-1,3-dienyl]-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[10-[(1E,3E,5E)-5-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)penta-1,3-dienyl]-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[10-[(1E,3E,5E)-5-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)penta-1,3-dienyl]-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexanoate is CC1(CCCCCC(=O)ON2C(=O)CCC2=O)C(/C=C/C=C/C=C2/N3CCCc4cccc(c43)C2(C)C)=CN2CCc3cccc1c32.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[10-[(1E,3E,5E)-5-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)penta-1,3-dienyl]-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexanoate?

The InChIKey is ZWILNAWZWQPXGA-IJCWPINCSA-N. The full InChI is InChI=1S/C40H45N3O4/c1-39(2)31-17-10-13-28-15-12-25-42(38(28)31)33(39)19-7-4-6-16-30-27-41-26-23-29-14-11-18-32(37(29)41)40(30,3)24-9-5-8-20-36(46)47-43-34(44)21-22-35(43)45/h4,6-7,10-11,13-14,16-19,27H,5,8-9,12,15,20-26H2,1-3H3/b7-4+,16-6+,33-19+.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[10-[(1E,3E,5E)-5-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)penta-1,3-dienyl]-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexanoate?

(2,5-dioxopyrrolidin-1-yl) 6-[10-[(1E,3E,5E)-5-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)penta-1,3-dienyl]-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexanoate has a molecular weight of 631.82 g/mol, XLogP of 7.50, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 6-[10-[(1E,3E,5E)-5-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)penta-1,3-dienyl]-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexanoate is sourced from PubChem (CID 87244762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).