8-(6-methoxypyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane

C18H29N5O2 — CID 118745535

IUPAC8-(6-methoxypyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane
SMILESCOc1cc(N2CCC3(CC2)CC(N2CCN(C)CC2)CO3)ncn1
InChIInChI=1S/C18H29N5O2/c1-21-7-9-22(10-8-21)15-12-18(25-13-15)3-5-23(6-4-18)16-11-17(24-2)20-14-19-16/h11,14-15H,3-10,12-13H2,1-2H3
InChIKeyNJFNRVVHHNGXJC-UHFFFAOYSA-N
MW347.46 g/mol
LogP0.86
Rot. Bonds3

About 8-(6-methoxypyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane

8-(6-methoxypyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane (PubChem CID 118745535) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 8-(6-methoxypyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name8-(6-methoxypyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane
PubChem CID118745535
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC Name8-(6-methoxypyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane
SMILESCOc1cc(N2CCC3(CC2)CC(N2CCN(C)CC2)CO3)ncn1
InChIInChI=1S/C18H29N5O2/c1-21-7-9-22(10-8-21)15-12-18(25-13-15)3-5-23(6-4-18)16-11-17(24-2)20-14-19-16/h11,14-15H,3-10,12-13H2,1-2H3
InChIKeyNJFNRVVHHNGXJC-UHFFFAOYSA-N
XLogP0.86
TPSA53.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(6-methoxypyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane?
The IUPAC name of 8-(6-methoxypyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane (CID 118745535) is 8-(6-methoxypyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-(6-methoxypyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane?
The canonical SMILES for 8-(6-methoxypyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane is COc1cc(N2CCC3(CC2)CC(N2CCN(C)CC2)CO3)ncn1.
What is the InChIKey of 8-(6-methoxypyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane?
The InChIKey is NJFNRVVHHNGXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-21-7-9-22(10-8-21)15-12-18(25-13-15)3-5-23(6-4-18)16-11-17(24-2)20-14-19-16/h11,14-15H,3-10,12-13H2,1-2H3.
What are the key properties of 8-(6-methoxypyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane?
8-(6-methoxypyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane has a molecular weight of 347.46 g/mol, XLogP of 0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(6-methoxypyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 118745535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).