(3S,5S)-7-(5-ethylpyrimidin-2-yl)-3-imidazol-1-yl-1-oxa-7-azaspiro[4.4]nonane

C16H21N5O — CID 124521791

IUPAC(3S,5S)-7-(5-ethylpyrimidin-2-yl)-3-imidazol-1-yl-1-oxa-7-azaspiro[4.4]nonane
SMILESCCc1cnc(N2CC[C@]3(C[C@H](n4ccnc4)CO3)C2)nc1
InChIInChI=1S/C16H21N5O/c1-2-13-8-18-15(19-9-13)20-5-3-16(11-20)7-14(10-22-16)21-6-4-17-12-21/h4,6,8-9,12,14H,2-3,5,7,10-11H2,1H3/t14-,16-/m0/s1
InChIKeyROELZNJEZWFXGX-HOCLYGCPSA-N
MW299.38 g/mol
LogP1.85
Rot. Bonds3

About (3S,5S)-7-(5-ethylpyrimidin-2-yl)-3-imidazol-1-yl-1-oxa-7-azaspiro[4.4]nonane

(3S,5S)-7-(5-ethylpyrimidin-2-yl)-3-imidazol-1-yl-1-oxa-7-azaspiro[4.4]nonane (PubChem CID 124521791) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is (3S,5S)-7-(5-ethylpyrimidin-2-yl)-3-imidazol-1-yl-1-oxa-7-azaspiro[4.4]nonane.

Molecular Properties

Compound Name(3S,5S)-7-(5-ethylpyrimidin-2-yl)-3-imidazol-1-yl-1-oxa-7-azaspiro[4.4]nonane
PubChem CID124521791
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name(3S,5S)-7-(5-ethylpyrimidin-2-yl)-3-imidazol-1-yl-1-oxa-7-azaspiro[4.4]nonane
SMILESCCc1cnc(N2CC[C@]3(C[C@H](n4ccnc4)CO3)C2)nc1
InChIInChI=1S/C16H21N5O/c1-2-13-8-18-15(19-9-13)20-5-3-16(11-20)7-14(10-22-16)21-6-4-17-12-21/h4,6,8-9,12,14H,2-3,5,7,10-11H2,1H3/t14-,16-/m0/s1
InChIKeyROELZNJEZWFXGX-HOCLYGCPSA-N
XLogP1.85
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-7-(5-ethylpyrimidin-2-yl)-3-imidazol-1-yl-1-oxa-7-azaspiro[4.4]nonane?
The IUPAC name of (3S,5S)-7-(5-ethylpyrimidin-2-yl)-3-imidazol-1-yl-1-oxa-7-azaspiro[4.4]nonane (CID 124521791) is (3S,5S)-7-(5-ethylpyrimidin-2-yl)-3-imidazol-1-yl-1-oxa-7-azaspiro[4.4]nonane.
What is the SMILES notation for (3S,5S)-7-(5-ethylpyrimidin-2-yl)-3-imidazol-1-yl-1-oxa-7-azaspiro[4.4]nonane?
The canonical SMILES for (3S,5S)-7-(5-ethylpyrimidin-2-yl)-3-imidazol-1-yl-1-oxa-7-azaspiro[4.4]nonane is CCc1cnc(N2CC[C@]3(C[C@H](n4ccnc4)CO3)C2)nc1.
What is the InChIKey of (3S,5S)-7-(5-ethylpyrimidin-2-yl)-3-imidazol-1-yl-1-oxa-7-azaspiro[4.4]nonane?
The InChIKey is ROELZNJEZWFXGX-HOCLYGCPSA-N. The full InChI is InChI=1S/C16H21N5O/c1-2-13-8-18-15(19-9-13)20-5-3-16(11-20)7-14(10-22-16)21-6-4-17-12-21/h4,6,8-9,12,14H,2-3,5,7,10-11H2,1H3/t14-,16-/m0/s1.
What are the key properties of (3S,5S)-7-(5-ethylpyrimidin-2-yl)-3-imidazol-1-yl-1-oxa-7-azaspiro[4.4]nonane?
(3S,5S)-7-(5-ethylpyrimidin-2-yl)-3-imidazol-1-yl-1-oxa-7-azaspiro[4.4]nonane has a molecular weight of 299.38 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-7-(5-ethylpyrimidin-2-yl)-3-imidazol-1-yl-1-oxa-7-azaspiro[4.4]nonane is sourced from PubChem (CID 124521791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).