9-methyl-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(12),5,7-triene-2,10-dione

C29H22N6O3 — CID 46885185

IUPAC9-methyl-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(12),5,7-triene-2,10-dione
SMILESCN1C(=O)Cn2c(=O)n(Cc3ccc4cc5c(cc4n3)C[C@@]3(C5)C(=O)Nc4ncccc43)c3cccc1c32
InChIInChI=1S/C29H22N6O3/c1-33-22-5-2-6-23-25(22)35(15-24(33)36)28(38)34(23)14-19-8-7-16-10-17-12-29(13-18(17)11-21(16)31-19)20-4-3-9-30-26(20)32-27(29)37/h2-11H,12-15H2,1H3,(H,30,32,37)/t29-/m1/s1
InChIKeyGPGDUEJARULTDS-GDLZYMKVSA-N
MW502.53 g/mol
LogP2.76
Rot. Bonds2

About 9-methyl-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(12),5,7-triene-2,10-dione

9-methyl-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(12),5,7-triene-2,10-dione (PubChem CID 46885185) has the molecular formula C29H22N6O3 and a molecular weight of 502.53 g/mol. Its IUPAC name is 9-methyl-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(12),5,7-triene-2,10-dione.

Molecular Properties

Compound Name9-methyl-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(12),5,7-triene-2,10-dione
PubChem CID46885185
Molecular FormulaC29H22N6O3
Molecular Weight502.53 g/mol
Exact Mass502.18
IUPAC Name9-methyl-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(12),5,7-triene-2,10-dione
SMILESCN1C(=O)Cn2c(=O)n(Cc3ccc4cc5c(cc4n3)C[C@@]3(C5)C(=O)Nc4ncccc43)c3cccc1c32
InChIInChI=1S/C29H22N6O3/c1-33-22-5-2-6-23-25(22)35(15-24(33)36)28(38)34(23)14-19-8-7-16-10-17-12-29(13-18(17)11-21(16)31-19)20-4-3-9-30-26(20)32-27(29)37/h2-11H,12-15H2,1H3,(H,30,32,37)/t29-/m1/s1
InChIKeyGPGDUEJARULTDS-GDLZYMKVSA-N
XLogP2.76
TPSA102.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.53
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 9-methyl-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(12),5,7-triene-2,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-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(12),5,7-triene-2,10-dione?
The IUPAC name of 9-methyl-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(12),5,7-triene-2,10-dione (CID 46885185) is 9-methyl-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(12),5,7-triene-2,10-dione.
What is the SMILES notation for 9-methyl-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(12),5,7-triene-2,10-dione?
The canonical SMILES for 9-methyl-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(12),5,7-triene-2,10-dione is CN1C(=O)Cn2c(=O)n(Cc3ccc4cc5c(cc4n3)C[C@@]3(C5)C(=O)Nc4ncccc43)c3cccc1c32.
What is the InChIKey of 9-methyl-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(12),5,7-triene-2,10-dione?
The InChIKey is GPGDUEJARULTDS-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H22N6O3/c1-33-22-5-2-6-23-25(22)35(15-24(33)36)28(38)34(23)14-19-8-7-16-10-17-12-29(13-18(17)11-21(16)31-19)20-4-3-9-30-26(20)32-27(29)37/h2-11H,12-15H2,1H3,(H,30,32,37)/t29-/m1/s1.
What are the key properties of 9-methyl-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(12),5,7-triene-2,10-dione?
9-methyl-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(12),5,7-triene-2,10-dione has a molecular weight of 502.53 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-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(12),5,7-triene-2,10-dione is sourced from PubChem (CID 46885185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).