[5-(hydroxymethyl)-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-(1-methylpyrazol-4-yl)methanone

C20H32N4O3 — CID 74239848

IUPAC[5-(hydroxymethyl)-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)N2CCC3(CCN(C4CCOCC4)CC3)C(CO)C2)cn1
InChIInChI=1S/C20H32N4O3/c1-22-13-16(12-21-22)19(26)24-9-6-20(17(14-24)15-25)4-7-23(8-5-20)18-2-10-27-11-3-18/h12-13,17-18,25H,2-11,14-15H2,1H3
InChIKeyLZFGJUXKZLVVTK-UHFFFAOYSA-N
MW376.50 g/mol
LogP1.14
Rot. Bonds3

About [5-(hydroxymethyl)-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-(1-methylpyrazol-4-yl)methanone

[5-(hydroxymethyl)-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-(1-methylpyrazol-4-yl)methanone (PubChem CID 74239848) has the molecular formula C20H32N4O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is [5-(hydroxymethyl)-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-(1-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[5-(hydroxymethyl)-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-(1-methylpyrazol-4-yl)methanone
PubChem CID74239848
Molecular FormulaC20H32N4O3
Molecular Weight376.50 g/mol
Exact Mass376.25
IUPAC Name[5-(hydroxymethyl)-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)N2CCC3(CCN(C4CCOCC4)CC3)C(CO)C2)cn1
InChIInChI=1S/C20H32N4O3/c1-22-13-16(12-21-22)19(26)24-9-6-20(17(14-24)15-25)4-7-23(8-5-20)18-2-10-27-11-3-18/h12-13,17-18,25H,2-11,14-15H2,1H3
InChIKeyLZFGJUXKZLVVTK-UHFFFAOYSA-N
XLogP1.14
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 110138417
(3-aminoazetidin-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 63755993
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CID 51220232
[1-[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
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1-[(3S)-3-(hydroxymethyl)-3-methyl-8-(1-methylpyrazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 124971076
(3-hydroxyazetidin-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 63105085
(6-bromopyrazolo[1,5-a]pyrimidin-3-yl)-[5-(hydroxymethyl)-2-methyl-2,7-diazaspiro[3.5]nonan-7-yl]methanone
CID 166294299

Frequently Asked Questions

What is the IUPAC name of [5-(hydroxymethyl)-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-(1-methylpyrazol-4-yl)methanone?
The IUPAC name of [5-(hydroxymethyl)-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-(1-methylpyrazol-4-yl)methanone (CID 74239848) is [5-(hydroxymethyl)-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-(1-methylpyrazol-4-yl)methanone.
What is the SMILES notation for [5-(hydroxymethyl)-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-(1-methylpyrazol-4-yl)methanone?
The canonical SMILES for [5-(hydroxymethyl)-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-(1-methylpyrazol-4-yl)methanone is Cn1cc(C(=O)N2CCC3(CCN(C4CCOCC4)CC3)C(CO)C2)cn1.
What is the InChIKey of [5-(hydroxymethyl)-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-(1-methylpyrazol-4-yl)methanone?
The InChIKey is LZFGJUXKZLVVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3/c1-22-13-16(12-21-22)19(26)24-9-6-20(17(14-24)15-25)4-7-23(8-5-20)18-2-10-27-11-3-18/h12-13,17-18,25H,2-11,14-15H2,1H3.
What are the key properties of [5-(hydroxymethyl)-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-(1-methylpyrazol-4-yl)methanone?
[5-(hydroxymethyl)-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-(1-methylpyrazol-4-yl)methanone has a molecular weight of 376.50 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(hydroxymethyl)-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-(1-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 74239848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).