3-(1-benzofuran-3-yl)-4-[10-(2-pyridin-4-ylacetyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]pyrrole-2,5-dione

C30H22N4O4 — CID 71733739

IUPAC3-(1-benzofuran-3-yl)-4-[10-(2-pyridin-4-ylacetyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cn3c4c(cccc24)CN(C(=O)Cc2ccncc2)CC3)=C1c1coc2ccccc12
InChIInChI=1S/C30H22N4O4/c35-25(14-18-8-10-31-11-9-18)33-12-13-34-16-22(21-6-3-4-19(15-33)28(21)34)26-27(30(37)32-29(26)36)23-17-38-24-7-2-1-5-20(23)24/h1-11,16-17H,12-15H2,(H,32,36,37)
InChIKeyQMDBRKNNOJGIRI-UHFFFAOYSA-N
MW502.53 g/mol
LogP3.93
Rot. Bonds4

About 3-(1-benzofuran-3-yl)-4-[10-(2-pyridin-4-ylacetyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]pyrrole-2,5-dione

3-(1-benzofuran-3-yl)-4-[10-(2-pyridin-4-ylacetyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]pyrrole-2,5-dione (PubChem CID 71733739) has the molecular formula C30H22N4O4 and a molecular weight of 502.53 g/mol. Its IUPAC name is 3-(1-benzofuran-3-yl)-4-[10-(2-pyridin-4-ylacetyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1-benzofuran-3-yl)-4-[10-(2-pyridin-4-ylacetyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]pyrrole-2,5-dione
PubChem CID71733739
Molecular FormulaC30H22N4O4
Molecular Weight502.53 g/mol
Exact Mass502.16
IUPAC Name3-(1-benzofuran-3-yl)-4-[10-(2-pyridin-4-ylacetyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cn3c4c(cccc24)CN(C(=O)Cc2ccncc2)CC3)=C1c1coc2ccccc12
InChIInChI=1S/C30H22N4O4/c35-25(14-18-8-10-31-11-9-18)33-12-13-34-16-22(21-6-3-4-19(15-33)28(21)34)26-27(30(37)32-29(26)36)23-17-38-24-7-2-1-5-20(23)24/h1-11,16-17H,12-15H2,(H,32,36,37)
InChIKeyQMDBRKNNOJGIRI-UHFFFAOYSA-N
XLogP3.93
TPSA97.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.53
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(1-benzofuran-3-yl)-4-[10-(2-pyridin-4-ylacetyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]pyrrole-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-3-yl)-4-[10-(2-pyridin-4-ylacetyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]pyrrole-2,5-dione?
The IUPAC name of 3-(1-benzofuran-3-yl)-4-[10-(2-pyridin-4-ylacetyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]pyrrole-2,5-dione (CID 71733739) is 3-(1-benzofuran-3-yl)-4-[10-(2-pyridin-4-ylacetyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(1-benzofuran-3-yl)-4-[10-(2-pyridin-4-ylacetyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]pyrrole-2,5-dione?
The canonical SMILES for 3-(1-benzofuran-3-yl)-4-[10-(2-pyridin-4-ylacetyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]pyrrole-2,5-dione is O=C1NC(=O)C(c2cn3c4c(cccc24)CN(C(=O)Cc2ccncc2)CC3)=C1c1coc2ccccc12.
What is the InChIKey of 3-(1-benzofuran-3-yl)-4-[10-(2-pyridin-4-ylacetyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]pyrrole-2,5-dione?
The InChIKey is QMDBRKNNOJGIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N4O4/c35-25(14-18-8-10-31-11-9-18)33-12-13-34-16-22(21-6-3-4-19(15-33)28(21)34)26-27(30(37)32-29(26)36)23-17-38-24-7-2-1-5-20(23)24/h1-11,16-17H,12-15H2,(H,32,36,37).
What are the key properties of 3-(1-benzofuran-3-yl)-4-[10-(2-pyridin-4-ylacetyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]pyrrole-2,5-dione?
3-(1-benzofuran-3-yl)-4-[10-(2-pyridin-4-ylacetyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]pyrrole-2,5-dione has a molecular weight of 502.53 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-3-yl)-4-[10-(2-pyridin-4-ylacetyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]pyrrole-2,5-dione is sourced from PubChem (CID 71733739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).