3-[(7-benzyl-10-hydroxy-7-azaspiro[4.5]decan-10-yl)methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one

C25H31N5O2 — CID 155754356

IUPAC3-[(7-benzyl-10-hydroxy-7-azaspiro[4.5]decan-10-yl)methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one
SMILESCn1nccc1-c1cc(=O)n(CC2(O)CCN(Cc3ccccc3)CC23CCCC3)cn1
InChIInChI=1S/C25H31N5O2/c1-28-22(9-13-27-28)21-15-23(31)30(19-26-21)18-25(32)12-14-29(16-20-7-3-2-4-8-20)17-24(25)10-5-6-11-24/h2-4,7-9,13,15,19,32H,5-6,10-12,14,16-18H2,1H3
InChIKeyMGGCDGUVSZZTLX-UHFFFAOYSA-N
MW433.56 g/mol
LogP2.84
Rot. Bonds5

About 3-[(7-benzyl-10-hydroxy-7-azaspiro[4.5]decan-10-yl)methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one

3-[(7-benzyl-10-hydroxy-7-azaspiro[4.5]decan-10-yl)methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one (PubChem CID 155754356) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 3-[(7-benzyl-10-hydroxy-7-azaspiro[4.5]decan-10-yl)methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[(7-benzyl-10-hydroxy-7-azaspiro[4.5]decan-10-yl)methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one
PubChem CID155754356
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC Name3-[(7-benzyl-10-hydroxy-7-azaspiro[4.5]decan-10-yl)methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one
SMILESCn1nccc1-c1cc(=O)n(CC2(O)CCN(Cc3ccccc3)CC23CCCC3)cn1
InChIInChI=1S/C25H31N5O2/c1-28-22(9-13-27-28)21-15-23(31)30(19-26-21)18-25(32)12-14-29(16-20-7-3-2-4-8-20)17-24(25)10-5-6-11-24/h2-4,7-9,13,15,19,32H,5-6,10-12,14,16-18H2,1H3
InChIKeyMGGCDGUVSZZTLX-UHFFFAOYSA-N
XLogP2.84
TPSA76.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(7-benzyl-10-hydroxy-7-azaspiro[4.5]decan-10-yl)methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one?
The IUPAC name of 3-[(7-benzyl-10-hydroxy-7-azaspiro[4.5]decan-10-yl)methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one (CID 155754356) is 3-[(7-benzyl-10-hydroxy-7-azaspiro[4.5]decan-10-yl)methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one.
What is the SMILES notation for 3-[(7-benzyl-10-hydroxy-7-azaspiro[4.5]decan-10-yl)methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one?
The canonical SMILES for 3-[(7-benzyl-10-hydroxy-7-azaspiro[4.5]decan-10-yl)methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one is Cn1nccc1-c1cc(=O)n(CC2(O)CCN(Cc3ccccc3)CC23CCCC3)cn1.
What is the InChIKey of 3-[(7-benzyl-10-hydroxy-7-azaspiro[4.5]decan-10-yl)methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one?
The InChIKey is MGGCDGUVSZZTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2/c1-28-22(9-13-27-28)21-15-23(31)30(19-26-21)18-25(32)12-14-29(16-20-7-3-2-4-8-20)17-24(25)10-5-6-11-24/h2-4,7-9,13,15,19,32H,5-6,10-12,14,16-18H2,1H3.
What are the key properties of 3-[(7-benzyl-10-hydroxy-7-azaspiro[4.5]decan-10-yl)methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one?
3-[(7-benzyl-10-hydroxy-7-azaspiro[4.5]decan-10-yl)methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one has a molecular weight of 433.56 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-benzyl-10-hydroxy-7-azaspiro[4.5]decan-10-yl)methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one is sourced from PubChem (CID 155754356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).