(3S,5S)-7-(oxan-4-yl)-3-pyrimidin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane

C16H23N3O3 — CID 124520570

IUPAC(3S,5S)-7-(oxan-4-yl)-3-pyrimidin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane
SMILESc1cnc(O[C@@H]2CO[C@@]3(CCN(C4CCOCC4)C3)C2)nc1
InChIInChI=1S/C16H23N3O3/c1-5-17-15(18-6-1)22-14-10-16(21-11-14)4-7-19(12-16)13-2-8-20-9-3-13/h1,5-6,13-14H,2-4,7-12H2/t14-,16-/m0/s1
InChIKeyZHMRKPPWRDNKIW-HOCLYGCPSA-N
MW305.38 g/mol
LogP1.27
Rot. Bonds3

About (3S,5S)-7-(oxan-4-yl)-3-pyrimidin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane

(3S,5S)-7-(oxan-4-yl)-3-pyrimidin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane (PubChem CID 124520570) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is (3S,5S)-7-(oxan-4-yl)-3-pyrimidin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane.

Molecular Properties

Compound Name(3S,5S)-7-(oxan-4-yl)-3-pyrimidin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane
PubChem CID124520570
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name(3S,5S)-7-(oxan-4-yl)-3-pyrimidin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane
SMILESc1cnc(O[C@@H]2CO[C@@]3(CCN(C4CCOCC4)C3)C2)nc1
InChIInChI=1S/C16H23N3O3/c1-5-17-15(18-6-1)22-14-10-16(21-11-14)4-7-19(12-16)13-2-8-20-9-3-13/h1,5-6,13-14H,2-4,7-12H2/t14-,16-/m0/s1
InChIKeyZHMRKPPWRDNKIW-HOCLYGCPSA-N
XLogP1.27
TPSA56.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4aS,7R,7aR)-4-pyrimidin-2-yl-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365445
(3R,3aR,6aS)-3-(oxan-4-ylmethoxy)-1-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
CID 97386615
N,N-dimethyl-2-[(8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-yl)oxy]acetamide
CID 118740942
8-(2-Methoxyethyl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane
CID 118746394
(2S,3S,4R,5R)-5-[(dimethylamino)methyl]-2-(hydroxymethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol
CID 28961615
(3S)-1-[2-(1-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]pyrrolidin-3-ol
CID 95400903
7-(5-Fluoropyrimidin-2-yl)-3-pyrimidin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane
CID 134071081
(3R,5R)-3-methoxy-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane
CID 97394171
(3S,5R)-3-methoxy-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane
CID 97394172
(3R,5S)-3-methoxy-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane
CID 97394173
(3S,5S)-3-methoxy-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane
CID 97394174
(3R,5R)-7-(5-fluoropyrimidin-2-yl)-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97394579

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-7-(oxan-4-yl)-3-pyrimidin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane?
The IUPAC name of (3S,5S)-7-(oxan-4-yl)-3-pyrimidin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane (CID 124520570) is (3S,5S)-7-(oxan-4-yl)-3-pyrimidin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane.
What is the SMILES notation for (3S,5S)-7-(oxan-4-yl)-3-pyrimidin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane?
The canonical SMILES for (3S,5S)-7-(oxan-4-yl)-3-pyrimidin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane is c1cnc(O[C@@H]2CO[C@@]3(CCN(C4CCOCC4)C3)C2)nc1.
What is the InChIKey of (3S,5S)-7-(oxan-4-yl)-3-pyrimidin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane?
The InChIKey is ZHMRKPPWRDNKIW-HOCLYGCPSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-5-17-15(18-6-1)22-14-10-16(21-11-14)4-7-19(12-16)13-2-8-20-9-3-13/h1,5-6,13-14H,2-4,7-12H2/t14-,16-/m0/s1.
What are the key properties of (3S,5S)-7-(oxan-4-yl)-3-pyrimidin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane?
(3S,5S)-7-(oxan-4-yl)-3-pyrimidin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane has a molecular weight of 305.38 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-7-(oxan-4-yl)-3-pyrimidin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane is sourced from PubChem (CID 124520570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).