1-[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(4-methylpyrazol-1-yl)propan-1-one

C23H32N4O2 — CID 91922252

IUPAC1-[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
SMILESCc1cnn(CCC(=O)N2CCC3(CC2)CN(Cc2ccccc2)CC3CO)c1
InChIInChI=1S/C23H32N4O2/c1-19-13-24-27(14-19)10-7-22(29)26-11-8-23(9-12-26)18-25(16-21(23)17-28)15-20-5-3-2-4-6-20/h2-6,13-14,21,28H,7-12,15-18H2,1H3
InChIKeyMNAPVRLETKHBON-UHFFFAOYSA-N
MW396.54 g/mol
LogP2.31
Rot. Bonds6

About 1-[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(4-methylpyrazol-1-yl)propan-1-one

1-[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(4-methylpyrazol-1-yl)propan-1-one (PubChem CID 91922252) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 1-[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(4-methylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
PubChem CID91922252
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC Name1-[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
SMILESCc1cnn(CCC(=O)N2CCC3(CC2)CN(Cc2ccccc2)CC3CO)c1
InChIInChI=1S/C23H32N4O2/c1-19-13-24-27(14-19)10-7-22(29)26-11-8-23(9-12-26)18-25(16-21(23)17-28)15-20-5-3-2-4-6-20/h2-6,13-14,21,28H,7-12,15-18H2,1H3
InChIKeyMNAPVRLETKHBON-UHFFFAOYSA-N
XLogP2.31
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(oxan-4-yl)methanone
CID 91910416
[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(furan-2-yl)methanone
CID 91924984
[(4S)-2-benzyl-2,8-diazaspiro[4.5]decan-4-yl]methanol
CID 99728174
1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19482886
2-methoxy-1-[4-(methoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 133135692
tert-butyl (5R)-7-benzyl-5-(hydroxymethyl)-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 155903866
(8-benzyl-8-azaspiro[4.5]decan-10-yl)methanol
CID 22495756
1-[4-(4-hydroxyphenyl)piperazin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
CID 167761680
N,N-dimethyl-1,4-bis[3-(4-methylpyrazol-1-yl)propanoyl]piperazine-2-carboxamide
CID 71852909
2-(2-fluorophenyl)-1-[4-(hydroxymethyl)-2-(2-methoxyethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 91921768
[1-benzyl-4-(hydroxymethyl)-4-methylpyrrolidin-3-yl]methanol
CID 130151390
3-(4-methylpyrazol-1-yl)-1-[(3R)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]propan-1-one
CID 95289673

Frequently Asked Questions

What is the IUPAC name of 1-[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(4-methylpyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(4-methylpyrazol-1-yl)propan-1-one (CID 91922252) is 1-[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(4-methylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(4-methylpyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(4-methylpyrazol-1-yl)propan-1-one is Cc1cnn(CCC(=O)N2CCC3(CC2)CN(Cc2ccccc2)CC3CO)c1.
What is the InChIKey of 1-[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(4-methylpyrazol-1-yl)propan-1-one?
The InChIKey is MNAPVRLETKHBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-19-13-24-27(14-19)10-7-22(29)26-11-8-23(9-12-26)18-25(16-21(23)17-28)15-20-5-3-2-4-6-20/h2-6,13-14,21,28H,7-12,15-18H2,1H3.
What are the key properties of 1-[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(4-methylpyrazol-1-yl)propan-1-one?
1-[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(4-methylpyrazol-1-yl)propan-1-one has a molecular weight of 396.54 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(4-methylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 91922252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).