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

C20H25N7O4 — CID 121315809

IUPAC3-[9-[(2S)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2H-furan-5-one
SMILESO=C1C=C(N2CCOC3(CCN(C[C@@H](O)c4ccc(-n5cnnn5)nc4)CC3)C2)CO1
InChIInChI=1S/C20H25N7O4/c28-17(15-1-2-18(21-10-15)27-14-22-23-24-27)11-25-5-3-20(4-6-25)13-26(7-8-31-20)16-9-19(29)30-12-16/h1-2,9-10,14,17,28H,3-8,11-13H2/t17-/m1/s1
InChIKeyZDGQAXHZJFGWOU-QGZVFWFLSA-N
MW427.47 g/mol
LogP-0.30
Rot. Bonds5

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

3-[9-[(2S)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2H-furan-5-one (PubChem CID 121315809) has the molecular formula C20H25N7O4 and a molecular weight of 427.47 g/mol. Its IUPAC name is 3-[9-[(2S)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[9-[(2S)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2H-furan-5-one
PubChem CID121315809
Molecular FormulaC20H25N7O4
Molecular Weight427.47 g/mol
Exact Mass427.20
IUPAC Name3-[9-[(2S)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2H-furan-5-one
SMILESO=C1C=C(N2CCOC3(CCN(C[C@@H](O)c4ccc(-n5cnnn5)nc4)CC3)C2)CO1
InChIInChI=1S/C20H25N7O4/c28-17(15-1-2-18(21-10-15)27-14-22-23-24-27)11-25-5-3-20(4-6-25)13-26(7-8-31-20)16-9-19(29)30-12-16/h1-2,9-10,14,17,28H,3-8,11-13H2/t17-/m1/s1
InChIKeyZDGQAXHZJFGWOU-QGZVFWFLSA-N
XLogP-0.30
TPSA118.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.47
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 3-[9-[(2S)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2H-furan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[9-[(2S)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2H-furan-5-one?
The IUPAC name of 3-[9-[(2S)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2H-furan-5-one (CID 121315809) is 3-[9-[(2S)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2H-furan-5-one.
What is the SMILES notation for 3-[9-[(2S)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2H-furan-5-one?
The canonical SMILES for 3-[9-[(2S)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2H-furan-5-one is O=C1C=C(N2CCOC3(CCN(C[C@@H](O)c4ccc(-n5cnnn5)nc4)CC3)C2)CO1.
What is the InChIKey of 3-[9-[(2S)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2H-furan-5-one?
The InChIKey is ZDGQAXHZJFGWOU-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H25N7O4/c28-17(15-1-2-18(21-10-15)27-14-22-23-24-27)11-25-5-3-20(4-6-25)13-26(7-8-31-20)16-9-19(29)30-12-16/h1-2,9-10,14,17,28H,3-8,11-13H2/t17-/m1/s1.
What are the key properties of 3-[9-[(2S)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2H-furan-5-one?
3-[9-[(2S)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2H-furan-5-one has a molecular weight of 427.47 g/mol, XLogP of -0.30, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[(2S)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2H-furan-5-one is sourced from PubChem (CID 121315809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).