(4S,5S)-9-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol

C19H30N4O3 — CID 165420578

IUPAC(4S,5S)-9-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
SMILESCc1nc(N2CCCC2)nc(N2CCC3(CC2)OCC[C@H](O)[C@@H]3O)c1C
InChIInChI=1S/C19H30N4O3/c1-13-14(2)20-18(23-8-3-4-9-23)21-17(13)22-10-6-19(7-11-22)16(25)15(24)5-12-26-19/h15-16,24-25H,3-12H2,1-2H3/t15-,16-/m0/s1
InChIKeySCAXLTWCJGDJLF-HOTGVXAUSA-N
MW362.47 g/mol
LogP1.17
Rot. Bonds2

About (4S,5S)-9-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol

(4S,5S)-9-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol (PubChem CID 165420578) has the molecular formula C19H30N4O3 and a molecular weight of 362.47 g/mol. Its IUPAC name is (4S,5S)-9-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol.

Molecular Properties

Compound Name(4S,5S)-9-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
PubChem CID165420578
Molecular FormulaC19H30N4O3
Molecular Weight362.47 g/mol
Exact Mass362.23
IUPAC Name(4S,5S)-9-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
SMILESCc1nc(N2CCCC2)nc(N2CCC3(CC2)OCC[C@H](O)[C@@H]3O)c1C
InChIInChI=1S/C19H30N4O3/c1-13-14(2)20-18(23-8-3-4-9-23)21-17(13)22-10-6-19(7-11-22)16(25)15(24)5-12-26-19/h15-16,24-25H,3-12H2,1-2H3/t15-,16-/m0/s1
InChIKeySCAXLTWCJGDJLF-HOTGVXAUSA-N
XLogP1.17
TPSA81.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4S,5S)-9-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-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

9-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-oxa-9-azaspiro[5.5]undecane
CID 135112086
(4S,5S)-9-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
CID 163306327
(3R,4S)-1-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-4-methylpiperidine-3,4-diol
CID 133122173
(4S,5S)-9-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
CID 164688444
(4S,5S)-9-(6-amino-2-morpholin-4-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
CID 163318530
(3S,4R)-9-(4,5,6-trimethylpyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 163311455
(5R)-9-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 97148136
4,5-dimethyl-6-(4-pyridin-4-yloxypiperidin-1-yl)-2-pyrrolidin-1-ylpyrimidine
CID 135111140
(4aS,8aS)-7-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide
CID 133117375
9-(4-ethyl-5-methylpyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 72842183
2-[4-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)morpholin-2-yl]ethanamine;dihydrochloride
CID 154907691
1-[4-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine
CID 56913328

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-9-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol?
The IUPAC name of (4S,5S)-9-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol (CID 165420578) is (4S,5S)-9-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol.
What is the SMILES notation for (4S,5S)-9-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol?
The canonical SMILES for (4S,5S)-9-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol is Cc1nc(N2CCCC2)nc(N2CCC3(CC2)OCC[C@H](O)[C@@H]3O)c1C.
What is the InChIKey of (4S,5S)-9-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol?
The InChIKey is SCAXLTWCJGDJLF-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H30N4O3/c1-13-14(2)20-18(23-8-3-4-9-23)21-17(13)22-10-6-19(7-11-22)16(25)15(24)5-12-26-19/h15-16,24-25H,3-12H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of (4S,5S)-9-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol?
(4S,5S)-9-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol has a molecular weight of 362.47 g/mol, XLogP of 1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-9-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol is sourced from PubChem (CID 165420578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).