About 9-[(2S)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-4-(4-methyl-5-oxo-2H-furan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-5-one
9-[(2S)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-4-(4-methyl-5-oxo-2H-furan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-5-one (PubChem CID 121315874) has the molecular formula C21H25N7O5
and a molecular weight of 455.48 g/mol. Its IUPAC name is 9-[(2S)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-4-(4-methyl-5-oxo-2H-furan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-5-one.
Molecular Properties
| Compound Name | 9-[(2S)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-4-(4-methyl-5-oxo-2H-furan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-5-one |
|---|
| PubChem CID | 121315874 |
|---|
| Molecular Formula | C21H25N7O5 |
|---|
| Molecular Weight | 455.48 g/mol |
|---|
| Exact Mass | 455.19 |
|---|
| IUPAC Name | 9-[(2S)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-4-(4-methyl-5-oxo-2H-furan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-5-one |
|---|
| SMILES | CC1=C(N2CCOC3(CCN(C[C@@H](O)c4ccc(-n5cnnn5)nc4)CC3)C2=O)COC1=O |
|---|
| InChI | InChI=1S/C21H25N7O5/c1-14-16(12-32-19(14)30)27-8-9-33-21(20(27)31)4-6-26(7-5-21)11-17(29)15-2-3-18(22-10-15)28-13-23-24-25-28/h2-3,10,13,17,29H,4-9,11-12H2,1H3/t17-/m1/s1 |
|---|
| InChIKey | IILZZSPEHVYSAM-QGZVFWFLSA-N |
|---|
| XLogP | -0.39 |
|---|
| TPSA | 135.80 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 11 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 33 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 455.48 |
| LogP ≤ 5 | -0.39 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 11 |
Analyze 9-[(2S)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-4-(4-methyl-5-oxo-2H-furan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-5-one with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 9-[(2S)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-4-(4-methyl-5-oxo-2H-furan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-5-one?
The IUPAC name of 9-[(2S)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-4-(4-methyl-5-oxo-2H-furan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-5-one (CID 121315874) is 9-[(2S)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-4-(4-methyl-5-oxo-2H-furan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-5-one.
What is the SMILES notation for 9-[(2S)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-4-(4-methyl-5-oxo-2H-furan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-5-one?
The canonical SMILES for 9-[(2S)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-4-(4-methyl-5-oxo-2H-furan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-5-one is CC1=C(N2CCOC3(CCN(C[C@@H](O)c4ccc(-n5cnnn5)nc4)CC3)C2=O)COC1=O.
What is the InChIKey of 9-[(2S)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-4-(4-methyl-5-oxo-2H-furan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-5-one?
The InChIKey is IILZZSPEHVYSAM-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H25N7O5/c1-14-16(12-32-19(14)30)27-8-9-33-21(20(27)31)4-6-26(7-5-21)11-17(29)15-2-3-18(22-10-15)28-13-23-24-25-28/h2-3,10,13,17,29H,4-9,11-12H2,1H3/t17-/m1/s1.
What are the key properties of 9-[(2S)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-4-(4-methyl-5-oxo-2H-furan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-5-one?
9-[(2S)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-4-(4-methyl-5-oxo-2H-furan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-5-one has a molecular weight of 455.48 g/mol, XLogP of -0.39, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2S)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-4-(4-methyl-5-oxo-2H-furan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 121315874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).