(1S,3R)-7-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]-7-azaspiro[3.5]nonane-1,3-diol

C19H22ClN3O2 — CID 70772902

IUPAC(1S,3R)-7-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]-7-azaspiro[3.5]nonane-1,3-diol
SMILESO[C@@H]1C[C@H](O)C12CCN(Cc1cnc(-c3ccc(Cl)cc3)nc1)CC2
InChIInChI=1S/C19H22ClN3O2/c20-15-3-1-14(2-4-15)18-21-10-13(11-22-18)12-23-7-5-19(6-8-23)16(24)9-17(19)25/h1-4,10-11,16-17,24-25H,5-9,12H2/t16-,17+
InChIKeyQNPJOYGOBOGYHN-CALCHBBNSA-N
MW359.86 g/mol
LogP2.50
Rot. Bonds3

About (1S,3R)-7-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]-7-azaspiro[3.5]nonane-1,3-diol

(1S,3R)-7-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]-7-azaspiro[3.5]nonane-1,3-diol (PubChem CID 70772902) has the molecular formula C19H22ClN3O2 and a molecular weight of 359.86 g/mol. Its IUPAC name is (1S,3R)-7-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]-7-azaspiro[3.5]nonane-1,3-diol.

Molecular Properties

Compound Name(1S,3R)-7-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]-7-azaspiro[3.5]nonane-1,3-diol
PubChem CID70772902
Molecular FormulaC19H22ClN3O2
Molecular Weight359.86 g/mol
Exact Mass359.14
IUPAC Name(1S,3R)-7-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]-7-azaspiro[3.5]nonane-1,3-diol
SMILESO[C@@H]1C[C@H](O)C12CCN(Cc1cnc(-c3ccc(Cl)cc3)nc1)CC2
InChIInChI=1S/C19H22ClN3O2/c20-15-3-1-14(2-4-15)18-21-10-13(11-22-18)12-23-7-5-19(6-8-23)16(24)9-17(19)25/h1-4,10-11,16-17,24-25H,5-9,12H2/t16-,17+
InChIKeyQNPJOYGOBOGYHN-CALCHBBNSA-N
XLogP2.50
TPSA69.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

7-[(4-chlorophenyl)methyl]-3-ethoxy-7-azaspiro[3.5]nonan-1-ol
CID 111457307
2-[(2S)-1-benzyl-4-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]piperazin-2-yl]ethanol
CID 51634332
(1S,3R)-7-[(3-chloro-2-fluorophenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol
CID 70788381
(2R)-N-[[(3R)-1-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]methyl]pyrrolidine-2-carboxamide
CID 98887072
2-chloro-1-[4-[(2-phenylpyrimidin-5-yl)methyl]piperazin-1-yl]ethanone;hydrochloride
CID 154856877
(1S,5R)-7-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135110178
1-[(4-chlorophenyl)methyl]piperidin-4-ol
CID 764482
1-[(4-chlorophenyl)methyl]-4,4-difluoropiperidine
CID 165493052
4-[[4-[2-[(4-chlorophenyl)methyl]tetrazol-5-yl]phenyl]methyl]morpholine
CID 649087
(1S,3R)-7-(2-phenylethyl)-7-azaspiro[3.5]nonane-1,3-diol
CID 72916080
1-benzyl-4-(4-chlorophenyl)piperidine-4-carbonyl chloride
CID 87592673
7-benzyl-3-ethoxy-7-azaspiro[3.5]nonan-1-ol
CID 111457282

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-7-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]-7-azaspiro[3.5]nonane-1,3-diol?
The IUPAC name of (1S,3R)-7-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]-7-azaspiro[3.5]nonane-1,3-diol (CID 70772902) is (1S,3R)-7-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]-7-azaspiro[3.5]nonane-1,3-diol.
What is the SMILES notation for (1S,3R)-7-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]-7-azaspiro[3.5]nonane-1,3-diol?
The canonical SMILES for (1S,3R)-7-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]-7-azaspiro[3.5]nonane-1,3-diol is O[C@@H]1C[C@H](O)C12CCN(Cc1cnc(-c3ccc(Cl)cc3)nc1)CC2.
What is the InChIKey of (1S,3R)-7-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]-7-azaspiro[3.5]nonane-1,3-diol?
The InChIKey is QNPJOYGOBOGYHN-CALCHBBNSA-N. The full InChI is InChI=1S/C19H22ClN3O2/c20-15-3-1-14(2-4-15)18-21-10-13(11-22-18)12-23-7-5-19(6-8-23)16(24)9-17(19)25/h1-4,10-11,16-17,24-25H,5-9,12H2/t16-,17+.
What are the key properties of (1S,3R)-7-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]-7-azaspiro[3.5]nonane-1,3-diol?
(1S,3R)-7-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]-7-azaspiro[3.5]nonane-1,3-diol has a molecular weight of 359.86 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-7-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]-7-azaspiro[3.5]nonane-1,3-diol is sourced from PubChem (CID 70772902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).