3-[1-[2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperidin-4-yl]-1-(4-methyl-5-oxo-2H-furan-3-yl)pyrrolidin-2-one

C22H27N7O4 — CID 122454048

IUPAC3-[1-[2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperidin-4-yl]-1-(4-methyl-5-oxo-2H-furan-3-yl)pyrrolidin-2-one
SMILESCC1=C(N2CCC(C3CCN(CC(O)c4ccc(-n5cnnn5)nc4)CC3)C2=O)COC1=O
InChIInChI=1S/C22H27N7O4/c1-14-18(12-33-22(14)32)28-9-6-17(21(28)31)15-4-7-27(8-5-15)11-19(30)16-2-3-20(23-10-16)29-13-24-25-26-29/h2-3,10,13,15,17,19,30H,4-9,11-12H2,1H3
InChIKeyVMAFFLQXROHJCG-UHFFFAOYSA-N
MW453.50 g/mol
LogP0.48
Rot. Bonds6

About 3-[1-[2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperidin-4-yl]-1-(4-methyl-5-oxo-2H-furan-3-yl)pyrrolidin-2-one

3-[1-[2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperidin-4-yl]-1-(4-methyl-5-oxo-2H-furan-3-yl)pyrrolidin-2-one (PubChem CID 122454048) has the molecular formula C22H27N7O4 and a molecular weight of 453.50 g/mol. Its IUPAC name is 3-[1-[2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperidin-4-yl]-1-(4-methyl-5-oxo-2H-furan-3-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[1-[2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperidin-4-yl]-1-(4-methyl-5-oxo-2H-furan-3-yl)pyrrolidin-2-one
PubChem CID122454048
Molecular FormulaC22H27N7O4
Molecular Weight453.50 g/mol
Exact Mass453.21
IUPAC Name3-[1-[2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperidin-4-yl]-1-(4-methyl-5-oxo-2H-furan-3-yl)pyrrolidin-2-one
SMILESCC1=C(N2CCC(C3CCN(CC(O)c4ccc(-n5cnnn5)nc4)CC3)C2=O)COC1=O
InChIInChI=1S/C22H27N7O4/c1-14-18(12-33-22(14)32)28-9-6-17(21(28)31)15-4-7-27(8-5-15)11-19(30)16-2-3-20(23-10-16)29-13-24-25-26-29/h2-3,10,13,15,17,19,30H,4-9,11-12H2,1H3
InChIKeyVMAFFLQXROHJCG-UHFFFAOYSA-N
XLogP0.48
TPSA126.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperidin-4-yl]-1-(4-methyl-5-oxo-2H-furan-3-yl)pyrrolidin-2-one?
The IUPAC name of 3-[1-[2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperidin-4-yl]-1-(4-methyl-5-oxo-2H-furan-3-yl)pyrrolidin-2-one (CID 122454048) is 3-[1-[2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperidin-4-yl]-1-(4-methyl-5-oxo-2H-furan-3-yl)pyrrolidin-2-one.
What is the SMILES notation for 3-[1-[2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperidin-4-yl]-1-(4-methyl-5-oxo-2H-furan-3-yl)pyrrolidin-2-one?
The canonical SMILES for 3-[1-[2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperidin-4-yl]-1-(4-methyl-5-oxo-2H-furan-3-yl)pyrrolidin-2-one is CC1=C(N2CCC(C3CCN(CC(O)c4ccc(-n5cnnn5)nc4)CC3)C2=O)COC1=O.
What is the InChIKey of 3-[1-[2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperidin-4-yl]-1-(4-methyl-5-oxo-2H-furan-3-yl)pyrrolidin-2-one?
The InChIKey is VMAFFLQXROHJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O4/c1-14-18(12-33-22(14)32)28-9-6-17(21(28)31)15-4-7-27(8-5-15)11-19(30)16-2-3-20(23-10-16)29-13-24-25-26-29/h2-3,10,13,15,17,19,30H,4-9,11-12H2,1H3.
What are the key properties of 3-[1-[2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperidin-4-yl]-1-(4-methyl-5-oxo-2H-furan-3-yl)pyrrolidin-2-one?
3-[1-[2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperidin-4-yl]-1-(4-methyl-5-oxo-2H-furan-3-yl)pyrrolidin-2-one has a molecular weight of 453.50 g/mol, XLogP of 0.48, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperidin-4-yl]-1-(4-methyl-5-oxo-2H-furan-3-yl)pyrrolidin-2-one is sourced from PubChem (CID 122454048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).