9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2-(2-methyl-3-oxocyclopenten-1-yl)-2,9-diazaspiro[4.6]undecan-1-one

C24H31N7O3 — CID 122452768

IUPAC9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2-(2-methyl-3-oxocyclopenten-1-yl)-2,9-diazaspiro[4.6]undecan-1-one
SMILESCC1=C(N2CCC3(CCCN(CC(O)c4ccc(-n5cnnn5)nc4C)CC3)C2=O)CCC1=O
InChIInChI=1S/C24H31N7O3/c1-16-19(5-6-20(16)32)30-13-10-24(23(30)34)8-3-11-29(12-9-24)14-21(33)18-4-7-22(26-17(18)2)31-15-25-27-28-31/h4,7,15,21,33H,3,5-6,8-14H2,1-2H3
InChIKeyCDIXXDSBDDLOOE-UHFFFAOYSA-N
MW465.56 g/mol
LogP1.74
Rot. Bonds5

About 9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2-(2-methyl-3-oxocyclopenten-1-yl)-2,9-diazaspiro[4.6]undecan-1-one

9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2-(2-methyl-3-oxocyclopenten-1-yl)-2,9-diazaspiro[4.6]undecan-1-one (PubChem CID 122452768) has the molecular formula C24H31N7O3 and a molecular weight of 465.56 g/mol. Its IUPAC name is 9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2-(2-methyl-3-oxocyclopenten-1-yl)-2,9-diazaspiro[4.6]undecan-1-one.

Molecular Properties

Compound Name9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2-(2-methyl-3-oxocyclopenten-1-yl)-2,9-diazaspiro[4.6]undecan-1-one
PubChem CID122452768
Molecular FormulaC24H31N7O3
Molecular Weight465.56 g/mol
Exact Mass465.25
IUPAC Name9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2-(2-methyl-3-oxocyclopenten-1-yl)-2,9-diazaspiro[4.6]undecan-1-one
SMILESCC1=C(N2CCC3(CCCN(CC(O)c4ccc(-n5cnnn5)nc4C)CC3)C2=O)CCC1=O
InChIInChI=1S/C24H31N7O3/c1-16-19(5-6-20(16)32)30-13-10-24(23(30)34)8-3-11-29(12-9-24)14-21(33)18-4-7-22(26-17(18)2)31-15-25-27-28-31/h4,7,15,21,33H,3,5-6,8-14H2,1-2H3
InChIKeyCDIXXDSBDDLOOE-UHFFFAOYSA-N
XLogP1.74
TPSA117.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2-(2-methyl-3-oxocyclopenten-1-yl)-2,9-diazaspiro[4.6]undecan-1-one?
The IUPAC name of 9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2-(2-methyl-3-oxocyclopenten-1-yl)-2,9-diazaspiro[4.6]undecan-1-one (CID 122452768) is 9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2-(2-methyl-3-oxocyclopenten-1-yl)-2,9-diazaspiro[4.6]undecan-1-one.
What is the SMILES notation for 9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2-(2-methyl-3-oxocyclopenten-1-yl)-2,9-diazaspiro[4.6]undecan-1-one?
The canonical SMILES for 9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2-(2-methyl-3-oxocyclopenten-1-yl)-2,9-diazaspiro[4.6]undecan-1-one is CC1=C(N2CCC3(CCCN(CC(O)c4ccc(-n5cnnn5)nc4C)CC3)C2=O)CCC1=O.
What is the InChIKey of 9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2-(2-methyl-3-oxocyclopenten-1-yl)-2,9-diazaspiro[4.6]undecan-1-one?
The InChIKey is CDIXXDSBDDLOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O3/c1-16-19(5-6-20(16)32)30-13-10-24(23(30)34)8-3-11-29(12-9-24)14-21(33)18-4-7-22(26-17(18)2)31-15-25-27-28-31/h4,7,15,21,33H,3,5-6,8-14H2,1-2H3.
What are the key properties of 9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2-(2-methyl-3-oxocyclopenten-1-yl)-2,9-diazaspiro[4.6]undecan-1-one?
9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2-(2-methyl-3-oxocyclopenten-1-yl)-2,9-diazaspiro[4.6]undecan-1-one has a molecular weight of 465.56 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2-(2-methyl-3-oxocyclopenten-1-yl)-2,9-diazaspiro[4.6]undecan-1-one is sourced from PubChem (CID 122452768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).