8-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1'-(2-methyl-3-oxocyclopenten-1-yl)spiro[8-azabicyclo[3.2.1]octane-3,3'-pyrrolidine]-2'-one

C25H31N7O3 — CID 122452769

IUPAC8-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1'-(2-methyl-3-oxocyclopenten-1-yl)spiro[8-azabicyclo[3.2.1]octane-3,3'-pyrrolidine]-2'-one
SMILESCC1=C(N2CCC3(CC4CCC(C3)N4CC(O)c3ccc(-n4cnnn4)nc3C)C2=O)CCC1=O
InChIInChI=1S/C25H31N7O3/c1-15-20(6-7-21(15)33)30-10-9-25(24(30)35)11-17-3-4-18(12-25)31(17)13-22(34)19-5-8-23(27-16(19)2)32-14-26-28-29-32/h5,8,14,17-18,22,34H,3-4,6-7,9-13H2,1-2H3
InChIKeyTXFVURWFDCRWGM-UHFFFAOYSA-N
MW477.57 g/mol
LogP1.88
Rot. Bonds5

About 8-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1'-(2-methyl-3-oxocyclopenten-1-yl)spiro[8-azabicyclo[3.2.1]octane-3,3'-pyrrolidine]-2'-one

8-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1'-(2-methyl-3-oxocyclopenten-1-yl)spiro[8-azabicyclo[3.2.1]octane-3,3'-pyrrolidine]-2'-one (PubChem CID 122452769) has the molecular formula C25H31N7O3 and a molecular weight of 477.57 g/mol. Its IUPAC name is 8-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1'-(2-methyl-3-oxocyclopenten-1-yl)spiro[8-azabicyclo[3.2.1]octane-3,3'-pyrrolidine]-2'-one.

Molecular Properties

Compound Name8-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1'-(2-methyl-3-oxocyclopenten-1-yl)spiro[8-azabicyclo[3.2.1]octane-3,3'-pyrrolidine]-2'-one
PubChem CID122452769
Molecular FormulaC25H31N7O3
Molecular Weight477.57 g/mol
Exact Mass477.25
IUPAC Name8-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1'-(2-methyl-3-oxocyclopenten-1-yl)spiro[8-azabicyclo[3.2.1]octane-3,3'-pyrrolidine]-2'-one
SMILESCC1=C(N2CCC3(CC4CCC(C3)N4CC(O)c3ccc(-n4cnnn4)nc3C)C2=O)CCC1=O
InChIInChI=1S/C25H31N7O3/c1-15-20(6-7-21(15)33)30-10-9-25(24(30)35)11-17-3-4-18(12-25)31(17)13-22(34)19-5-8-23(27-16(19)2)32-14-26-28-29-32/h5,8,14,17-18,22,34H,3-4,6-7,9-13H2,1-2H3
InChIKeyTXFVURWFDCRWGM-UHFFFAOYSA-N
XLogP1.88
TPSA117.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1'-(2-methyl-3-oxocyclopenten-1-yl)spiro[8-azabicyclo[3.2.1]octane-3,3'-pyrrolidine]-2'-one?
The IUPAC name of 8-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1'-(2-methyl-3-oxocyclopenten-1-yl)spiro[8-azabicyclo[3.2.1]octane-3,3'-pyrrolidine]-2'-one (CID 122452769) is 8-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1'-(2-methyl-3-oxocyclopenten-1-yl)spiro[8-azabicyclo[3.2.1]octane-3,3'-pyrrolidine]-2'-one.
What is the SMILES notation for 8-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1'-(2-methyl-3-oxocyclopenten-1-yl)spiro[8-azabicyclo[3.2.1]octane-3,3'-pyrrolidine]-2'-one?
The canonical SMILES for 8-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1'-(2-methyl-3-oxocyclopenten-1-yl)spiro[8-azabicyclo[3.2.1]octane-3,3'-pyrrolidine]-2'-one is CC1=C(N2CCC3(CC4CCC(C3)N4CC(O)c3ccc(-n4cnnn4)nc3C)C2=O)CCC1=O.
What is the InChIKey of 8-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1'-(2-methyl-3-oxocyclopenten-1-yl)spiro[8-azabicyclo[3.2.1]octane-3,3'-pyrrolidine]-2'-one?
The InChIKey is TXFVURWFDCRWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O3/c1-15-20(6-7-21(15)33)30-10-9-25(24(30)35)11-17-3-4-18(12-25)31(17)13-22(34)19-5-8-23(27-16(19)2)32-14-26-28-29-32/h5,8,14,17-18,22,34H,3-4,6-7,9-13H2,1-2H3.
What are the key properties of 8-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1'-(2-methyl-3-oxocyclopenten-1-yl)spiro[8-azabicyclo[3.2.1]octane-3,3'-pyrrolidine]-2'-one?
8-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1'-(2-methyl-3-oxocyclopenten-1-yl)spiro[8-azabicyclo[3.2.1]octane-3,3'-pyrrolidine]-2'-one has a molecular weight of 477.57 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1'-(2-methyl-3-oxocyclopenten-1-yl)spiro[8-azabicyclo[3.2.1]octane-3,3'-pyrrolidine]-2'-one is sourced from PubChem (CID 122452769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).