9-methyl-3-[(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydro-3H-cyclopenta[f]benzimidazole]-2'-yl)methyl]-1,3,9-triazatricyclo[6.5.1.04,14]tetradeca-4(14),5,7-triene-2,10-dione

C29H25N7O3 — CID 23582090

IUPAC9-methyl-3-[(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydro-3H-cyclopenta[f]benzimidazole]-2'-yl)methyl]-1,3,9-triazatricyclo[6.5.1.04,14]tetradeca-4(14),5,7-triene-2,10-dione
SMILESCN1C(=O)CCCn2c(=O)n(Cc3nc4cc5c(cc4[nH]3)CC3(C5)C(=O)Nc4ncccc43)c3cccc1c32
InChIInChI=1S/C29H25N7O3/c1-34-21-6-2-7-22-25(21)35(10-4-8-24(34)37)28(39)36(22)15-23-31-19-11-16-13-29(14-17(16)12-20(19)32-23)18-5-3-9-30-26(18)33-27(29)38/h2-3,5-7,9,11-12H,4,8,10,13-15H2,1H3,(H,31,32)(H,30,33,38)
InChIKeyXWYSKSSKKKSPJY-UHFFFAOYSA-N
MW519.57 g/mol
LogP2.87
Rot. Bonds2

About 9-methyl-3-[(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydro-3H-cyclopenta[f]benzimidazole]-2'-yl)methyl]-1,3,9-triazatricyclo[6.5.1.04,14]tetradeca-4(14),5,7-triene-2,10-dione

9-methyl-3-[(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydro-3H-cyclopenta[f]benzimidazole]-2'-yl)methyl]-1,3,9-triazatricyclo[6.5.1.04,14]tetradeca-4(14),5,7-triene-2,10-dione (PubChem CID 23582090) has the molecular formula C29H25N7O3 and a molecular weight of 519.57 g/mol. Its IUPAC name is 9-methyl-3-[(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydro-3H-cyclopenta[f]benzimidazole]-2'-yl)methyl]-1,3,9-triazatricyclo[6.5.1.04,14]tetradeca-4(14),5,7-triene-2,10-dione.

Molecular Properties

Compound Name9-methyl-3-[(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydro-3H-cyclopenta[f]benzimidazole]-2'-yl)methyl]-1,3,9-triazatricyclo[6.5.1.04,14]tetradeca-4(14),5,7-triene-2,10-dione
PubChem CID23582090
Molecular FormulaC29H25N7O3
Molecular Weight519.57 g/mol
Exact Mass519.20
IUPAC Name9-methyl-3-[(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydro-3H-cyclopenta[f]benzimidazole]-2'-yl)methyl]-1,3,9-triazatricyclo[6.5.1.04,14]tetradeca-4(14),5,7-triene-2,10-dione
SMILESCN1C(=O)CCCn2c(=O)n(Cc3nc4cc5c(cc4[nH]3)CC3(C5)C(=O)Nc4ncccc43)c3cccc1c32
InChIInChI=1S/C29H25N7O3/c1-34-21-6-2-7-22-25(21)35(10-4-8-24(34)37)28(39)36(22)15-23-31-19-11-16-13-29(14-17(16)12-20(19)32-23)18-5-3-9-30-26(18)33-27(29)38/h2-3,5-7,9,11-12H,4,8,10,13-15H2,1H3,(H,31,32)(H,30,33,38)
InChIKeyXWYSKSSKKKSPJY-UHFFFAOYSA-N
XLogP2.87
TPSA117.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.57
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 9-methyl-3-[(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydro-3H-cyclopenta[f]benzimidazole]-2'-yl)methyl]-1,3,9-triazatricyclo[6.5.1.04,14]tetradeca-4(14),5,7-triene-2,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-3-[(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydro-3H-cyclopenta[f]benzimidazole]-2'-yl)methyl]-1,3,9-triazatricyclo[6.5.1.04,14]tetradeca-4(14),5,7-triene-2,10-dione?
The IUPAC name of 9-methyl-3-[(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydro-3H-cyclopenta[f]benzimidazole]-2'-yl)methyl]-1,3,9-triazatricyclo[6.5.1.04,14]tetradeca-4(14),5,7-triene-2,10-dione (CID 23582090) is 9-methyl-3-[(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydro-3H-cyclopenta[f]benzimidazole]-2'-yl)methyl]-1,3,9-triazatricyclo[6.5.1.04,14]tetradeca-4(14),5,7-triene-2,10-dione.
What is the SMILES notation for 9-methyl-3-[(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydro-3H-cyclopenta[f]benzimidazole]-2'-yl)methyl]-1,3,9-triazatricyclo[6.5.1.04,14]tetradeca-4(14),5,7-triene-2,10-dione?
The canonical SMILES for 9-methyl-3-[(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydro-3H-cyclopenta[f]benzimidazole]-2'-yl)methyl]-1,3,9-triazatricyclo[6.5.1.04,14]tetradeca-4(14),5,7-triene-2,10-dione is CN1C(=O)CCCn2c(=O)n(Cc3nc4cc5c(cc4[nH]3)CC3(C5)C(=O)Nc4ncccc43)c3cccc1c32.
What is the InChIKey of 9-methyl-3-[(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydro-3H-cyclopenta[f]benzimidazole]-2'-yl)methyl]-1,3,9-triazatricyclo[6.5.1.04,14]tetradeca-4(14),5,7-triene-2,10-dione?
The InChIKey is XWYSKSSKKKSPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N7O3/c1-34-21-6-2-7-22-25(21)35(10-4-8-24(34)37)28(39)36(22)15-23-31-19-11-16-13-29(14-17(16)12-20(19)32-23)18-5-3-9-30-26(18)33-27(29)38/h2-3,5-7,9,11-12H,4,8,10,13-15H2,1H3,(H,31,32)(H,30,33,38).
What are the key properties of 9-methyl-3-[(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydro-3H-cyclopenta[f]benzimidazole]-2'-yl)methyl]-1,3,9-triazatricyclo[6.5.1.04,14]tetradeca-4(14),5,7-triene-2,10-dione?
9-methyl-3-[(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydro-3H-cyclopenta[f]benzimidazole]-2'-yl)methyl]-1,3,9-triazatricyclo[6.5.1.04,14]tetradeca-4(14),5,7-triene-2,10-dione has a molecular weight of 519.57 g/mol, XLogP of 2.87, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-3-[(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydro-3H-cyclopenta[f]benzimidazole]-2'-yl)methyl]-1,3,9-triazatricyclo[6.5.1.04,14]tetradeca-4(14),5,7-triene-2,10-dione is sourced from PubChem (CID 23582090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).