(3S,4S)-4-methyl-9-[(2-phenylpyrazol-3-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol

C20H27N3O3 — CID 164691544

IUPAC(3S,4S)-4-methyl-9-[(2-phenylpyrazol-3-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
SMILESC[C@]1(O)CC2(CCN(Cc3ccnn3-c3ccccc3)CC2)OC[C@@H]1O
InChIInChI=1S/C20H27N3O3/c1-19(25)15-20(26-14-18(19)24)8-11-22(12-9-20)13-17-7-10-21-23(17)16-5-3-2-4-6-16/h2-7,10,18,24-25H,8-9,11-15H2,1H3/t18-,19-/m0/s1
InChIKeyFNEXLZFAJGUWKD-OALUTQOASA-N
MW357.45 g/mol
LogP1.74
Rot. Bonds3

About (3S,4S)-4-methyl-9-[(2-phenylpyrazol-3-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol

(3S,4S)-4-methyl-9-[(2-phenylpyrazol-3-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol (PubChem CID 164691544) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is (3S,4S)-4-methyl-9-[(2-phenylpyrazol-3-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol.

Molecular Properties

Compound Name(3S,4S)-4-methyl-9-[(2-phenylpyrazol-3-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
PubChem CID164691544
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name(3S,4S)-4-methyl-9-[(2-phenylpyrazol-3-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
SMILESC[C@]1(O)CC2(CCN(Cc3ccnn3-c3ccccc3)CC2)OC[C@@H]1O
InChIInChI=1S/C20H27N3O3/c1-19(25)15-20(26-14-18(19)24)8-11-22(12-9-20)13-17-7-10-21-23(17)16-5-3-2-4-6-16/h2-7,10,18,24-25H,8-9,11-15H2,1H3/t18-,19-/m0/s1
InChIKeyFNEXLZFAJGUWKD-OALUTQOASA-N
XLogP1.74
TPSA70.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S,4S)-4-methyl-9-[(2-phenylpyrazol-3-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4S)-4-methyl-9-[(6-methyl-2-pyridinyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 163310131
(3S,4S)-4-methyl-9-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 165421390
(3S,4S)-9-[(3,4-dimethoxyphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 164694106
formic acid;(3S,4S)-9-[(3-hydroxyphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 154916032
(3S,4S)-9-[2-(4-hydroxyphenyl)ethyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 164699018
(3S,4S)-9-[(2,6-difluoro-4-methoxyphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 135088996
2-[4-[[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]phenoxy]acetamide
CID 164689659
(3S,4S)-9-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 135119088
1-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(2-fluorophenyl)ethanone
CID 163305287
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone;formic acid
CID 166598754
[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone
CID 135090406
(1S)-2-phenyl-1-[1-[(2-phenylpyrazol-3-yl)methyl]piperidin-4-yl]ethanol
CID 95875963

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-9-[(2-phenylpyrazol-3-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
The IUPAC name of (3S,4S)-4-methyl-9-[(2-phenylpyrazol-3-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol (CID 164691544) is (3S,4S)-4-methyl-9-[(2-phenylpyrazol-3-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol.
What is the SMILES notation for (3S,4S)-4-methyl-9-[(2-phenylpyrazol-3-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
The canonical SMILES for (3S,4S)-4-methyl-9-[(2-phenylpyrazol-3-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol is C[C@]1(O)CC2(CCN(Cc3ccnn3-c3ccccc3)CC2)OC[C@@H]1O.
What is the InChIKey of (3S,4S)-4-methyl-9-[(2-phenylpyrazol-3-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
The InChIKey is FNEXLZFAJGUWKD-OALUTQOASA-N. The full InChI is InChI=1S/C20H27N3O3/c1-19(25)15-20(26-14-18(19)24)8-11-22(12-9-20)13-17-7-10-21-23(17)16-5-3-2-4-6-16/h2-7,10,18,24-25H,8-9,11-15H2,1H3/t18-,19-/m0/s1.
What are the key properties of (3S,4S)-4-methyl-9-[(2-phenylpyrazol-3-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
(3S,4S)-4-methyl-9-[(2-phenylpyrazol-3-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol has a molecular weight of 357.45 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-9-[(2-phenylpyrazol-3-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol is sourced from PubChem (CID 164691544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).