4-methyl-3-[9-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2H-furan-5-one

C22H29N7O2 — CID 144877180

IUPAC4-methyl-3-[9-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2H-furan-5-one
SMILESCC1=C(N2CCC3(CCN(CCc4ccc(-n5cnnn5)nc4)CC3)CC2)COC1=O
InChIInChI=1S/C22H29N7O2/c1-17-19(15-31-21(17)30)28-12-7-22(8-13-28)5-10-27(11-6-22)9-4-18-2-3-20(23-14-18)29-16-24-25-26-29/h2-3,14,16H,4-13,15H2,1H3
InChIKeyQOIUAFAPJGVJGJ-UHFFFAOYSA-N
MW423.52 g/mol
LogP1.61
Rot. Bonds5

About 4-methyl-3-[9-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2H-furan-5-one

4-methyl-3-[9-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2H-furan-5-one (PubChem CID 144877180) has the molecular formula C22H29N7O2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 4-methyl-3-[9-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2H-furan-5-one.

Molecular Properties

Compound Name4-methyl-3-[9-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2H-furan-5-one
PubChem CID144877180
Molecular FormulaC22H29N7O2
Molecular Weight423.52 g/mol
Exact Mass423.24
IUPAC Name4-methyl-3-[9-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2H-furan-5-one
SMILESCC1=C(N2CCC3(CCN(CCc4ccc(-n5cnnn5)nc4)CC3)CC2)COC1=O
InChIInChI=1S/C22H29N7O2/c1-17-19(15-31-21(17)30)28-12-7-22(8-13-28)5-10-27(11-6-22)9-4-18-2-3-20(23-14-18)29-16-24-25-26-29/h2-3,14,16H,4-13,15H2,1H3
InChIKeyQOIUAFAPJGVJGJ-UHFFFAOYSA-N
XLogP1.61
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[9-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2H-furan-5-one?
The IUPAC name of 4-methyl-3-[9-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2H-furan-5-one (CID 144877180) is 4-methyl-3-[9-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2H-furan-5-one.
What is the SMILES notation for 4-methyl-3-[9-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2H-furan-5-one?
The canonical SMILES for 4-methyl-3-[9-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2H-furan-5-one is CC1=C(N2CCC3(CCN(CCc4ccc(-n5cnnn5)nc4)CC3)CC2)COC1=O.
What is the InChIKey of 4-methyl-3-[9-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2H-furan-5-one?
The InChIKey is QOIUAFAPJGVJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O2/c1-17-19(15-31-21(17)30)28-12-7-22(8-13-28)5-10-27(11-6-22)9-4-18-2-3-20(23-14-18)29-16-24-25-26-29/h2-3,14,16H,4-13,15H2,1H3.
What are the key properties of 4-methyl-3-[9-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2H-furan-5-one?
4-methyl-3-[9-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2H-furan-5-one has a molecular weight of 423.52 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[9-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2H-furan-5-one is sourced from PubChem (CID 144877180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).