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

C27H33N5O3 — CID 162103982

IUPAC3-[[10-hydroxy-7-(3-phenylpropanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one
SMILESCn1nccc1-c1cc(=O)n(CC2(O)CCN(C(=O)CCc3ccccc3)CC23CCCC3)cn1
InChIInChI=1S/C27H33N5O3/c1-30-23(11-15-29-30)22-17-25(34)32(20-28-22)19-27(35)14-16-31(18-26(27)12-5-6-13-26)24(33)10-9-21-7-3-2-4-8-21/h2-4,7-8,11,15,17,20,35H,5-6,9-10,12-14,16,18-19H2,1H3
InChIKeyZFGKXGQMUCYLQI-UHFFFAOYSA-N
MW475.59 g/mol
LogP2.80
Rot. Bonds6

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

3-[[10-hydroxy-7-(3-phenylpropanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one (PubChem CID 162103982) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is 3-[[10-hydroxy-7-(3-phenylpropanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[10-hydroxy-7-(3-phenylpropanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one
PubChem CID162103982
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC Name3-[[10-hydroxy-7-(3-phenylpropanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one
SMILESCn1nccc1-c1cc(=O)n(CC2(O)CCN(C(=O)CCc3ccccc3)CC23CCCC3)cn1
InChIInChI=1S/C27H33N5O3/c1-30-23(11-15-29-30)22-17-25(34)32(20-28-22)19-27(35)14-16-31(18-26(27)12-5-6-13-26)24(33)10-9-21-7-3-2-4-8-21/h2-4,7-8,11,15,17,20,35H,5-6,9-10,12-14,16,18-19H2,1H3
InChIKeyZFGKXGQMUCYLQI-UHFFFAOYSA-N
XLogP2.80
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(R)-6-((4-Hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl)methyl)-3-isopropyl-2-methyl-2H-pyrazolo[4,3-d]pyrimidin-7(6H)-one
CID 134451155
US11053213, Example 131
CID 134218482
US11807646, Example 176
CID 139370451
US11807646, Example 291
CID 139370511
US11807646, Example 205
CID 139375460
US11807646, Example 284
CID 139375488
US11807646, Example 328
CID 139375491
US11807646, Example 289
CID 139375668
US11807646, Example 224
CID 139375801
3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(1-methylpyrazol-3-yl)pyrimidin-4-one
CID 156788000
3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-4-one
CID 166627517
6-[[4-Hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
CID 134451275

Frequently Asked Questions

What is the IUPAC name of 3-[[10-hydroxy-7-(3-phenylpropanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one?
The IUPAC name of 3-[[10-hydroxy-7-(3-phenylpropanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one (CID 162103982) is 3-[[10-hydroxy-7-(3-phenylpropanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one.
What is the SMILES notation for 3-[[10-hydroxy-7-(3-phenylpropanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one?
The canonical SMILES for 3-[[10-hydroxy-7-(3-phenylpropanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one is Cn1nccc1-c1cc(=O)n(CC2(O)CCN(C(=O)CCc3ccccc3)CC23CCCC3)cn1.
What is the InChIKey of 3-[[10-hydroxy-7-(3-phenylpropanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one?
The InChIKey is ZFGKXGQMUCYLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-30-23(11-15-29-30)22-17-25(34)32(20-28-22)19-27(35)14-16-31(18-26(27)12-5-6-13-26)24(33)10-9-21-7-3-2-4-8-21/h2-4,7-8,11,15,17,20,35H,5-6,9-10,12-14,16,18-19H2,1H3.
What are the key properties of 3-[[10-hydroxy-7-(3-phenylpropanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one?
3-[[10-hydroxy-7-(3-phenylpropanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one has a molecular weight of 475.59 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[10-hydroxy-7-(3-phenylpropanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one is sourced from PubChem (CID 162103982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).