3-[[(3R)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl]methyl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,10-dione

C28H20N6O3 — CID 46885183

IUPAC3-[[(3R)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl]methyl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,10-dione
SMILESO=C1Cn2c(=O)n(Cc3ccc4cc5c(cc4n3)C[C@@]3(C5)C(=O)Nc4ncccc43)c3cccc(c32)N1
InChIInChI=1S/C28H20N6O3/c35-23-14-34-24-20(31-23)4-1-5-22(24)33(27(34)37)13-18-7-6-15-9-16-11-28(12-17(16)10-21(15)30-18)19-3-2-8-29-25(19)32-26(28)36/h1-10H,11-14H2,(H,31,35)(H,29,32,36)/t28-/m1/s1
InChIKeyRHLIRPJERFVMBK-MUUNZHRXSA-N
MW488.51 g/mol
LogP2.74
Rot. Bonds2

About 3-[[(3R)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl]methyl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,10-dione

3-[[(3R)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl]methyl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,10-dione (PubChem CID 46885183) has the molecular formula C28H20N6O3 and a molecular weight of 488.51 g/mol. Its IUPAC name is 3-[[(3R)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl]methyl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,10-dione.

Molecular Properties

Compound Name3-[[(3R)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl]methyl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,10-dione
PubChem CID46885183
Molecular FormulaC28H20N6O3
Molecular Weight488.51 g/mol
Exact Mass488.16
IUPAC Name3-[[(3R)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl]methyl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,10-dione
SMILESO=C1Cn2c(=O)n(Cc3ccc4cc5c(cc4n3)C[C@@]3(C5)C(=O)Nc4ncccc43)c3cccc(c32)N1
InChIInChI=1S/C28H20N6O3/c35-23-14-34-24-20(31-23)4-1-5-22(24)33(27(34)37)13-18-7-6-15-9-16-11-28(12-17(16)10-21(15)30-18)19-3-2-8-29-25(19)32-26(28)36/h1-10H,11-14H2,(H,31,35)(H,29,32,36)/t28-/m1/s1
InChIKeyRHLIRPJERFVMBK-MUUNZHRXSA-N
XLogP2.74
TPSA110.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[(3R)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl]methyl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl]methyl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,10-dione?
The IUPAC name of 3-[[(3R)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl]methyl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,10-dione (CID 46885183) is 3-[[(3R)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl]methyl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,10-dione.
What is the SMILES notation for 3-[[(3R)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl]methyl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,10-dione?
The canonical SMILES for 3-[[(3R)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl]methyl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,10-dione is O=C1Cn2c(=O)n(Cc3ccc4cc5c(cc4n3)C[C@@]3(C5)C(=O)Nc4ncccc43)c3cccc(c32)N1.
What is the InChIKey of 3-[[(3R)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl]methyl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,10-dione?
The InChIKey is RHLIRPJERFVMBK-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H20N6O3/c35-23-14-34-24-20(31-23)4-1-5-22(24)33(27(34)37)13-18-7-6-15-9-16-11-28(12-17(16)10-21(15)30-18)19-3-2-8-29-25(19)32-26(28)36/h1-10H,11-14H2,(H,31,35)(H,29,32,36)/t28-/m1/s1.
What are the key properties of 3-[[(3R)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl]methyl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,10-dione?
3-[[(3R)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl]methyl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,10-dione has a molecular weight of 488.51 g/mol, XLogP of 2.74, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl]methyl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,10-dione is sourced from PubChem (CID 46885183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).