2-[[(2S)-oxolan-2-yl]methyl]-9-(tetrazolo[1,5-a]pyridine-6-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

C20H26N6O3 — CID 97155032

IUPAC2-[[(2S)-oxolan-2-yl]methyl]-9-(tetrazolo[1,5-a]pyridine-6-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1CCC2(CCN(C(=O)c3ccc4nnnn4c3)CC2)CN1C[C@@H]1CCCO1
InChIInChI=1S/C20H26N6O3/c27-18-5-6-20(14-25(18)13-16-2-1-11-29-16)7-9-24(10-8-20)19(28)15-3-4-17-21-22-23-26(17)12-15/h3-4,12,16H,1-2,5-11,13-14H2/t16-/m0/s1
InChIKeyZNICVMALCXRMNN-INIZCTEOSA-N
MW398.47 g/mol
LogP1.15
Rot. Bonds3

About 2-[[(2S)-oxolan-2-yl]methyl]-9-(tetrazolo[1,5-a]pyridine-6-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

2-[[(2S)-oxolan-2-yl]methyl]-9-(tetrazolo[1,5-a]pyridine-6-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 97155032) has the molecular formula C20H26N6O3 and a molecular weight of 398.47 g/mol. Its IUPAC name is 2-[[(2S)-oxolan-2-yl]methyl]-9-(tetrazolo[1,5-a]pyridine-6-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-[[(2S)-oxolan-2-yl]methyl]-9-(tetrazolo[1,5-a]pyridine-6-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID97155032
Molecular FormulaC20H26N6O3
Molecular Weight398.47 g/mol
Exact Mass398.21
IUPAC Name2-[[(2S)-oxolan-2-yl]methyl]-9-(tetrazolo[1,5-a]pyridine-6-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1CCC2(CCN(C(=O)c3ccc4nnnn4c3)CC2)CN1C[C@@H]1CCCO1
InChIInChI=1S/C20H26N6O3/c27-18-5-6-20(14-25(18)13-16-2-1-11-29-16)7-9-24(10-8-20)19(28)15-3-4-17-21-22-23-26(17)12-15/h3-4,12,16H,1-2,5-11,13-14H2/t16-/m0/s1
InChIKeyZNICVMALCXRMNN-INIZCTEOSA-N
XLogP1.15
TPSA92.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

9-(3-hydroxy-4-methylbenzoyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97121278
9-[6-(dimethylamino)pyridine-3-carbonyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97127843
2-[[(2S)-oxolan-2-yl]methyl]-9-(1H-pyrrole-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 97137788
9-(2-ethylpyrimidine-5-carbonyl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97137793
9-(5-methylpyridine-2-carbonyl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97121852
9-(4-methoxy-3-methylbenzoyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97133808
9-(5-chloropyridine-3-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72911101
9-(1-methylpyrrole-2-carbonyl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97123695
9-(4-chloro-1-methylpyrrole-2-carbonyl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97156420
9-(3,5-difluoropyridine-2-carbonyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97147321
9-(2-hydroxy-4-methylbenzoyl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97120358
9-(2-hydroxy-3-methoxybenzoyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72852626

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-oxolan-2-yl]methyl]-9-(tetrazolo[1,5-a]pyridine-6-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-[[(2S)-oxolan-2-yl]methyl]-9-(tetrazolo[1,5-a]pyridine-6-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 97155032) is 2-[[(2S)-oxolan-2-yl]methyl]-9-(tetrazolo[1,5-a]pyridine-6-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-[[(2S)-oxolan-2-yl]methyl]-9-(tetrazolo[1,5-a]pyridine-6-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-[[(2S)-oxolan-2-yl]methyl]-9-(tetrazolo[1,5-a]pyridine-6-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one is O=C1CCC2(CCN(C(=O)c3ccc4nnnn4c3)CC2)CN1C[C@@H]1CCCO1.
What is the InChIKey of 2-[[(2S)-oxolan-2-yl]methyl]-9-(tetrazolo[1,5-a]pyridine-6-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is ZNICVMALCXRMNN-INIZCTEOSA-N. The full InChI is InChI=1S/C20H26N6O3/c27-18-5-6-20(14-25(18)13-16-2-1-11-29-16)7-9-24(10-8-20)19(28)15-3-4-17-21-22-23-26(17)12-15/h3-4,12,16H,1-2,5-11,13-14H2/t16-/m0/s1.
What are the key properties of 2-[[(2S)-oxolan-2-yl]methyl]-9-(tetrazolo[1,5-a]pyridine-6-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one?
2-[[(2S)-oxolan-2-yl]methyl]-9-(tetrazolo[1,5-a]pyridine-6-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 398.47 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-oxolan-2-yl]methyl]-9-(tetrazolo[1,5-a]pyridine-6-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97155032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).