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

C31H28N4O2 — CID 86766520

IUPAC2'-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one
SMILESO=C1Nc2ncccc2C12Cc1cc3ccc(CN4CCC5(CC4)OCc4ccccc45)nc3cc1C2
InChIInChI=1S/C31H28N4O2/c36-29-30(26-6-3-11-32-28(26)34-29)16-22-14-20-7-8-24(33-27(20)15-23(22)17-30)18-35-12-9-31(10-13-35)25-5-2-1-4-21(25)19-37-31/h1-8,11,14-15H,9-10,12-13,16-19H2,(H,32,34,36)
InChIKeyBYSHUMWQWHSPMZ-UHFFFAOYSA-N
MW488.59 g/mol
LogP4.64
Rot. Bonds2

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

2'-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one (PubChem CID 86766520) has the molecular formula C31H28N4O2 and a molecular weight of 488.59 g/mol. Its IUPAC name is 2'-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one.

Molecular Properties

Compound Name2'-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one
PubChem CID86766520
Molecular FormulaC31H28N4O2
Molecular Weight488.59 g/mol
Exact Mass488.22
IUPAC Name2'-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one
SMILESO=C1Nc2ncccc2C12Cc1cc3ccc(CN4CCC5(CC4)OCc4ccccc45)nc3cc1C2
InChIInChI=1S/C31H28N4O2/c36-29-30(26-6-3-11-32-28(26)34-29)16-22-14-20-7-8-24(33-27(20)15-23(22)17-30)18-35-12-9-31(10-13-35)25-5-2-1-4-21(25)19-37-31/h1-8,11,14-15H,9-10,12-13,16-19H2,(H,32,34,36)
InChIKeyBYSHUMWQWHSPMZ-UHFFFAOYSA-N
XLogP4.64
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2'-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2'-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one?
The IUPAC name of 2'-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one (CID 86766520) is 2'-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one.
What is the SMILES notation for 2'-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one?
The canonical SMILES for 2'-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one is O=C1Nc2ncccc2C12Cc1cc3ccc(CN4CCC5(CC4)OCc4ccccc45)nc3cc1C2.
What is the InChIKey of 2'-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one?
The InChIKey is BYSHUMWQWHSPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O2/c36-29-30(26-6-3-11-32-28(26)34-29)16-22-14-20-7-8-24(33-27(20)15-23(22)17-30)18-35-12-9-31(10-13-35)25-5-2-1-4-21(25)19-37-31/h1-8,11,14-15H,9-10,12-13,16-19H2,(H,32,34,36).
What are the key properties of 2'-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one?
2'-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one has a molecular weight of 488.59 g/mol, XLogP of 4.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one is sourced from PubChem (CID 86766520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).