1'-[(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-4-one

C32H28N4O3 — CID 86766519

About 1'-[(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-4-one

1'-[(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 86766519) has the molecular formula C32H28N4O3 and a molecular weight of 516.60 g/mol. Its IUPAC name is 1'-[(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

• Compound Name: 1'-[(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-4-one
• PubChem CID: 86766519
• Molecular Formula: C32H28N4O3
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.22
• IUPAC Name: 1'-[(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-4-one
• SMILES: O=C1CC2(CCN(Cc3ccc4cc5c(cc4n3)CC3(C5)C(=O)Nc4ncccc43)CC2)Oc2ccccc21
• InChI: InChI=1S/C32H28N4O3/c37-27-18-31(39-28-6-2-1-4-24(27)28)9-12-36(13-10-31)19-23-8-7-20-14-21-16-32(17-22(21)15-26(20)34-23)25-5-3-11-33-29(25)35-30(32)38/h1-8,11,14-15H,9-10,12-13,16-19H2,(H,33,35,38)
• InChIKey: ZBVCNPULWSAJJD-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1'-[(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-4-one?

The IUPAC name of 1'-[(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-4-one (CID 86766519) is 1'-[(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-4-one.

What is the SMILES notation for 1'-[(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-4-one?

The canonical SMILES for 1'-[(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-4-one is O=C1CC2(CCN(Cc3ccc4cc5c(cc4n3)CC3(C5)C(=O)Nc4ncccc43)CC2)Oc2ccccc21.

What is the InChIKey of 1'-[(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-4-one?

The InChIKey is ZBVCNPULWSAJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4O3/c37-27-18-31(39-28-6-2-1-4-24(27)28)9-12-36(13-10-31)19-23-8-7-20-14-21-16-32(17-22(21)15-26(20)34-23)25-5-3-11-33-29(25)35-30(32)38/h1-8,11,14-15H,9-10,12-13,16-19H2,(H,33,35,38).

What are the key properties of 1'-[(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-4-one?

1'-[(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 516.60 g/mol, XLogP of 4.62, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 86766519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).