1-[4-(hydroxymethyl)-2-pyrimidin-4-yl-2,8-diazaspiro[4.5]decan-8-yl]-2-(4-methoxyphenyl)ethanone

C22H28N4O3 — CID 91910427

IUPAC1-[4-(hydroxymethyl)-2-pyrimidin-4-yl-2,8-diazaspiro[4.5]decan-8-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCC3(CC2)CN(c2ccncn2)CC3CO)cc1
InChIInChI=1S/C22H28N4O3/c1-29-19-4-2-17(3-5-19)12-21(28)25-10-7-22(8-11-25)15-26(13-18(22)14-27)20-6-9-23-16-24-20/h2-6,9,16,18,27H,7-8,10-15H2,1H3
InChIKeyVQNURVUMCWICKT-UHFFFAOYSA-N
MW396.49 g/mol
LogP1.77
Rot. Bonds5

About 1-[4-(hydroxymethyl)-2-pyrimidin-4-yl-2,8-diazaspiro[4.5]decan-8-yl]-2-(4-methoxyphenyl)ethanone

1-[4-(hydroxymethyl)-2-pyrimidin-4-yl-2,8-diazaspiro[4.5]decan-8-yl]-2-(4-methoxyphenyl)ethanone (PubChem CID 91910427) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)-2-pyrimidin-4-yl-2,8-diazaspiro[4.5]decan-8-yl]-2-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(hydroxymethyl)-2-pyrimidin-4-yl-2,8-diazaspiro[4.5]decan-8-yl]-2-(4-methoxyphenyl)ethanone
PubChem CID91910427
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name1-[4-(hydroxymethyl)-2-pyrimidin-4-yl-2,8-diazaspiro[4.5]decan-8-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCC3(CC2)CN(c2ccncn2)CC3CO)cc1
InChIInChI=1S/C22H28N4O3/c1-29-19-4-2-17(3-5-19)12-21(28)25-10-7-22(8-11-25)15-26(13-18(22)14-27)20-6-9-23-16-24-20/h2-6,9,16,18,27H,7-8,10-15H2,1H3
InChIKeyVQNURVUMCWICKT-UHFFFAOYSA-N
XLogP1.77
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-methoxyphenyl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone
CID 124965599
1-[5-(hydroxymethyl)-9-[(4-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxyethanone
CID 74233798
1-[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-chloro-4-methoxyphenyl)ethanone
CID 91925027
2-(4-methoxyphenyl)-1-(4-pyrazin-2-ylpiperazin-1-yl)ethanone
CID 42023151
1-[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 48867817
(3aR,6aR)-1'-[2-(4-methoxyphenyl)acetyl]-N,N,2-trimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
CID 124801417
(3aR,7aR)-2-[2-(4-methoxyphenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137337660
1-[3-(hydroxymethyl)piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 3298248
1-[4-(hydroxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methylphenoxy)ethanone
CID 91921959
8-[2-(4-methoxyphenyl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 110668791
1-[2-(4-methoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 63006760
1-[2-(4-methoxyphenyl)acetyl]-3-methylpiperidine-3-carboxylic acid
CID 63133873

Frequently Asked Questions

What is the IUPAC name of 1-[4-(hydroxymethyl)-2-pyrimidin-4-yl-2,8-diazaspiro[4.5]decan-8-yl]-2-(4-methoxyphenyl)ethanone?
The IUPAC name of 1-[4-(hydroxymethyl)-2-pyrimidin-4-yl-2,8-diazaspiro[4.5]decan-8-yl]-2-(4-methoxyphenyl)ethanone (CID 91910427) is 1-[4-(hydroxymethyl)-2-pyrimidin-4-yl-2,8-diazaspiro[4.5]decan-8-yl]-2-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[4-(hydroxymethyl)-2-pyrimidin-4-yl-2,8-diazaspiro[4.5]decan-8-yl]-2-(4-methoxyphenyl)ethanone?
The canonical SMILES for 1-[4-(hydroxymethyl)-2-pyrimidin-4-yl-2,8-diazaspiro[4.5]decan-8-yl]-2-(4-methoxyphenyl)ethanone is COc1ccc(CC(=O)N2CCC3(CC2)CN(c2ccncn2)CC3CO)cc1.
What is the InChIKey of 1-[4-(hydroxymethyl)-2-pyrimidin-4-yl-2,8-diazaspiro[4.5]decan-8-yl]-2-(4-methoxyphenyl)ethanone?
The InChIKey is VQNURVUMCWICKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-29-19-4-2-17(3-5-19)12-21(28)25-10-7-22(8-11-25)15-26(13-18(22)14-27)20-6-9-23-16-24-20/h2-6,9,16,18,27H,7-8,10-15H2,1H3.
What are the key properties of 1-[4-(hydroxymethyl)-2-pyrimidin-4-yl-2,8-diazaspiro[4.5]decan-8-yl]-2-(4-methoxyphenyl)ethanone?
1-[4-(hydroxymethyl)-2-pyrimidin-4-yl-2,8-diazaspiro[4.5]decan-8-yl]-2-(4-methoxyphenyl)ethanone has a molecular weight of 396.49 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(hydroxymethyl)-2-pyrimidin-4-yl-2,8-diazaspiro[4.5]decan-8-yl]-2-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 91910427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).