(3S,4S)-4-methyl-9-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol

C23H28N4O3 — CID 165421390

IUPAC(3S,4S)-4-methyl-9-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
SMILESC[C@]1(O)CC2(CCN(Cc3cnc4c(-c5ccccc5)cnn4c3)CC2)OC[C@@H]1O
InChIInChI=1S/C23H28N4O3/c1-22(29)16-23(30-15-20(22)28)7-9-26(10-8-23)13-17-11-24-21-19(12-25-27(21)14-17)18-5-3-2-4-6-18/h2-6,11-12,14,20,28-29H,7-10,13,15-16H2,1H3/t20-,22-/m0/s1
InChIKeyWUFKDTGFNOHQDI-UNMCSNQZSA-N
MW408.50 g/mol
LogP2.26
Rot. Bonds3

About (3S,4S)-4-methyl-9-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol

(3S,4S)-4-methyl-9-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol (PubChem CID 165421390) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is (3S,4S)-4-methyl-9-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol.

Molecular Properties

Compound Name(3S,4S)-4-methyl-9-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
PubChem CID165421390
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name(3S,4S)-4-methyl-9-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
SMILESC[C@]1(O)CC2(CCN(Cc3cnc4c(-c5ccccc5)cnn4c3)CC2)OC[C@@H]1O
InChIInChI=1S/C23H28N4O3/c1-22(29)16-23(30-15-20(22)28)7-9-26(10-8-23)13-17-11-24-21-19(12-25-27(21)14-17)18-5-3-2-4-6-18/h2-6,11-12,14,20,28-29H,7-10,13,15-16H2,1H3/t20-,22-/m0/s1
InChIKeyWUFKDTGFNOHQDI-UNMCSNQZSA-N
XLogP2.26
TPSA83.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S,4S)-4-methyl-9-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol with MolForge

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Related Compounds

2-[4-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]piperazin-1-yl]ethanol
CID 56704340
(3S,4S)-4-methyl-9-[(2-phenylpyrazol-3-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 164691544
3-methyl-7-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 56913773
(2R,6S)-2,6-dimethyl-4-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]morpholine
CID 56704570
1-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]piperidin-3-ol
CID 56701762
(3S,4S)-9-[(3,4-dimethoxyphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 164694106
[3-(2-methylpropyl)-1-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]piperidin-3-yl]methanol
CID 56702001
(3S,4S)-4-methyl-9-[(6-methyl-2-pyridinyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 163310131
N-[1-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]piperidin-4-yl]pyrimidin-2-amine
CID 56720907
formic acid;(3S,4S)-9-[(3-hydroxyphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 154916032
2-[4-[[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]phenoxy]acetamide
CID 164689659
4-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-3-propylmorpholine
CID 56701359

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-9-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
The IUPAC name of (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) is (3S,4S)-4-methyl-9-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol.
What is the SMILES notation for (3S,4S)-4-methyl-9-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
The canonical SMILES for (3S,4S)-4-methyl-9-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol is C[C@]1(O)CC2(CCN(Cc3cnc4c(-c5ccccc5)cnn4c3)CC2)OC[C@@H]1O.
What is the InChIKey of (3S,4S)-4-methyl-9-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
The InChIKey is WUFKDTGFNOHQDI-UNMCSNQZSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-22(29)16-23(30-15-20(22)28)7-9-26(10-8-23)13-17-11-24-21-19(12-25-27(21)14-17)18-5-3-2-4-6-18/h2-6,11-12,14,20,28-29H,7-10,13,15-16H2,1H3/t20-,22-/m0/s1.
What are the key properties of (3S,4S)-4-methyl-9-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
(3S,4S)-4-methyl-9-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol has a molecular weight of 408.50 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-9-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol is sourced from PubChem (CID 165421390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).