(3R)-8-[(1-methylimidazol-2-yl)methyl]-3-(pyrimidin-5-ylmethyl)-2-oxa-8-azaspiro[4.5]decane

C18H25N5O — CID 124960044

IUPAC(3R)-8-[(1-methylimidazol-2-yl)methyl]-3-(pyrimidin-5-ylmethyl)-2-oxa-8-azaspiro[4.5]decane
SMILESCn1ccnc1CN1CCC2(CC1)CO[C@H](Cc1cncnc1)C2
InChIInChI=1S/C18H25N5O/c1-22-7-4-21-17(22)12-23-5-2-18(3-6-23)9-16(24-13-18)8-15-10-19-14-20-11-15/h4,7,10-11,14,16H,2-3,5-6,8-9,12-13H2,1H3/t16-/m1/s1
InChIKeyGRUSZZFSVHFPIS-MRXNPFEDSA-N
MW327.43 g/mol
LogP1.82
Rot. Bonds4

About (3R)-8-[(1-methylimidazol-2-yl)methyl]-3-(pyrimidin-5-ylmethyl)-2-oxa-8-azaspiro[4.5]decane

(3R)-8-[(1-methylimidazol-2-yl)methyl]-3-(pyrimidin-5-ylmethyl)-2-oxa-8-azaspiro[4.5]decane (PubChem CID 124960044) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is (3R)-8-[(1-methylimidazol-2-yl)methyl]-3-(pyrimidin-5-ylmethyl)-2-oxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name(3R)-8-[(1-methylimidazol-2-yl)methyl]-3-(pyrimidin-5-ylmethyl)-2-oxa-8-azaspiro[4.5]decane
PubChem CID124960044
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name(3R)-8-[(1-methylimidazol-2-yl)methyl]-3-(pyrimidin-5-ylmethyl)-2-oxa-8-azaspiro[4.5]decane
SMILESCn1ccnc1CN1CCC2(CC1)CO[C@H](Cc1cncnc1)C2
InChIInChI=1S/C18H25N5O/c1-22-7-4-21-17(22)12-23-5-2-18(3-6-23)9-16(24-13-18)8-15-10-19-14-20-11-15/h4,7,10-11,14,16H,2-3,5-6,8-9,12-13H2,1H3/t16-/m1/s1
InChIKeyGRUSZZFSVHFPIS-MRXNPFEDSA-N
XLogP1.82
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-8-[(1-methylimidazol-2-yl)methyl]-3-(pyrimidin-5-ylmethyl)-2-oxa-8-azaspiro[4.5]decane?
The IUPAC name of (3R)-8-[(1-methylimidazol-2-yl)methyl]-3-(pyrimidin-5-ylmethyl)-2-oxa-8-azaspiro[4.5]decane (CID 124960044) is (3R)-8-[(1-methylimidazol-2-yl)methyl]-3-(pyrimidin-5-ylmethyl)-2-oxa-8-azaspiro[4.5]decane.
What is the SMILES notation for (3R)-8-[(1-methylimidazol-2-yl)methyl]-3-(pyrimidin-5-ylmethyl)-2-oxa-8-azaspiro[4.5]decane?
The canonical SMILES for (3R)-8-[(1-methylimidazol-2-yl)methyl]-3-(pyrimidin-5-ylmethyl)-2-oxa-8-azaspiro[4.5]decane is Cn1ccnc1CN1CCC2(CC1)CO[C@H](Cc1cncnc1)C2.
What is the InChIKey of (3R)-8-[(1-methylimidazol-2-yl)methyl]-3-(pyrimidin-5-ylmethyl)-2-oxa-8-azaspiro[4.5]decane?
The InChIKey is GRUSZZFSVHFPIS-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H25N5O/c1-22-7-4-21-17(22)12-23-5-2-18(3-6-23)9-16(24-13-18)8-15-10-19-14-20-11-15/h4,7,10-11,14,16H,2-3,5-6,8-9,12-13H2,1H3/t16-/m1/s1.
What are the key properties of (3R)-8-[(1-methylimidazol-2-yl)methyl]-3-(pyrimidin-5-ylmethyl)-2-oxa-8-azaspiro[4.5]decane?
(3R)-8-[(1-methylimidazol-2-yl)methyl]-3-(pyrimidin-5-ylmethyl)-2-oxa-8-azaspiro[4.5]decane has a molecular weight of 327.43 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-8-[(1-methylimidazol-2-yl)methyl]-3-(pyrimidin-5-ylmethyl)-2-oxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 124960044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).