[(5S,6S)-1-benzyl-6-hydroxy-1,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone

C20H26N4O2 — CID 110155983

IUPAC[(5S,6S)-1-benzyl-6-hydroxy-1,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)N2CC[C@@]3(CCCN3Cc3ccccc3)[C@@H](O)C2)cn1
InChIInChI=1S/C20H26N4O2/c1-22-14-17(12-21-22)19(26)23-11-9-20(18(25)15-23)8-5-10-24(20)13-16-6-3-2-4-7-16/h2-4,6-7,12,14,18,25H,5,8-11,13,15H2,1H3/t18-,20-/m0/s1
InChIKeyQMVHNXYMDSZUKL-ICSRJNTNSA-N
MW354.45 g/mol
LogP1.66
Rot. Bonds3

About [(5S,6S)-1-benzyl-6-hydroxy-1,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone

[(5S,6S)-1-benzyl-6-hydroxy-1,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone (PubChem CID 110155983) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is [(5S,6S)-1-benzyl-6-hydroxy-1,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(5S,6S)-1-benzyl-6-hydroxy-1,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone
PubChem CID110155983
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name[(5S,6S)-1-benzyl-6-hydroxy-1,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)N2CC[C@@]3(CCCN3Cc3ccccc3)[C@@H](O)C2)cn1
InChIInChI=1S/C20H26N4O2/c1-22-14-17(12-21-22)19(26)23-11-9-20(18(25)15-23)8-5-10-24(20)13-16-6-3-2-4-7-16/h2-4,6-7,12,14,18,25H,5,8-11,13,15H2,1H3/t18-,20-/m0/s1
InChIKeyQMVHNXYMDSZUKL-ICSRJNTNSA-N
XLogP1.66
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(5S,6S)-1-benzyl-6-hydroxy-1,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone?
The IUPAC name of [(5S,6S)-1-benzyl-6-hydroxy-1,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone (CID 110155983) is [(5S,6S)-1-benzyl-6-hydroxy-1,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone.
What is the SMILES notation for [(5S,6S)-1-benzyl-6-hydroxy-1,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone?
The canonical SMILES for [(5S,6S)-1-benzyl-6-hydroxy-1,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone is Cn1cc(C(=O)N2CC[C@@]3(CCCN3Cc3ccccc3)[C@@H](O)C2)cn1.
What is the InChIKey of [(5S,6S)-1-benzyl-6-hydroxy-1,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone?
The InChIKey is QMVHNXYMDSZUKL-ICSRJNTNSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-22-14-17(12-21-22)19(26)23-11-9-20(18(25)15-23)8-5-10-24(20)13-16-6-3-2-4-7-16/h2-4,6-7,12,14,18,25H,5,8-11,13,15H2,1H3/t18-,20-/m0/s1.
What are the key properties of [(5S,6S)-1-benzyl-6-hydroxy-1,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone?
[(5S,6S)-1-benzyl-6-hydroxy-1,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone has a molecular weight of 354.45 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,6S)-1-benzyl-6-hydroxy-1,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 110155983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).