[(6S)-8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl]-(5-ethyl-1H-pyrazol-4-yl)methanone

C22H30N4O — CID 95869845

IUPAC[(6S)-8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl]-(5-ethyl-1H-pyrazol-4-yl)methanone
SMILESCCc1[nH]ncc1C(=O)N1CCC[C@]2(CCCN(Cc3ccccc3)C2)C1
InChIInChI=1S/C22H30N4O/c1-2-20-19(14-23-24-20)21(27)26-13-7-11-22(17-26)10-6-12-25(16-22)15-18-8-4-3-5-9-18/h3-5,8-9,14H,2,6-7,10-13,15-17H2,1H3,(H,23,24)/t22-/m0/s1
InChIKeySLRKPCUEUMSGIE-QFIPXVFZSA-N
MW366.51 g/mol
LogP3.49
Rot. Bonds4

About [(6S)-8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl]-(5-ethyl-1H-pyrazol-4-yl)methanone

[(6S)-8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl]-(5-ethyl-1H-pyrazol-4-yl)methanone (PubChem CID 95869845) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is [(6S)-8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl]-(5-ethyl-1H-pyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(6S)-8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl]-(5-ethyl-1H-pyrazol-4-yl)methanone
PubChem CID95869845
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC Name[(6S)-8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl]-(5-ethyl-1H-pyrazol-4-yl)methanone
SMILESCCc1[nH]ncc1C(=O)N1CCC[C@]2(CCCN(Cc3ccccc3)C2)C1
InChIInChI=1S/C22H30N4O/c1-2-20-19(14-23-24-20)21(27)26-13-7-11-22(17-26)10-6-12-25(16-22)15-18-8-4-3-5-9-18/h3-5,8-9,14H,2,6-7,10-13,15-17H2,1H3,(H,23,24)/t22-/m0/s1
InChIKeySLRKPCUEUMSGIE-QFIPXVFZSA-N
XLogP3.49
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5-methyl-1H-pyrazol-4-yl)-[(5S)-9-(3-phenylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]methanone
CID 42290294
[9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
CID 45209753
5-(9-benzyl-2,9-diazaspiro[4.5]decane-2-carbonyl)pyridine-3-carboxylic acid
CID 166254868
[(6S)-8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl]-(4-hydroxycyclohexyl)methanone
CID 98287421
(1,3-dimethylpyrazol-4-yl)-[8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]methanone
CID 155876999
1-[(5S)-2-benzyl-2,7-diazaspiro[4.5]decan-7-yl]-2-methoxyethanone
CID 3233949
5-(1-benzyl-3-methylpiperidin-3-yl)-N,N-dimethyl-1H-pyrazole-4-carboxamide
CID 110272328
tert-butyl (5R)-2-benzyl-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 86326943
1-(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)-2-(triazol-1-yl)ethanone
CID 119073733
phenyl (5S)-2-benzyl-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 3232751
[(5S)-9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(5-propyl-1H-pyrazol-3-yl)methanone
CID 42095149
pyridin-3-yl-[(5S)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone
CID 97450112

Frequently Asked Questions

What is the IUPAC name of [(6S)-8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl]-(5-ethyl-1H-pyrazol-4-yl)methanone?
The IUPAC name of [(6S)-8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl]-(5-ethyl-1H-pyrazol-4-yl)methanone (CID 95869845) is [(6S)-8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl]-(5-ethyl-1H-pyrazol-4-yl)methanone.
What is the SMILES notation for [(6S)-8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl]-(5-ethyl-1H-pyrazol-4-yl)methanone?
The canonical SMILES for [(6S)-8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl]-(5-ethyl-1H-pyrazol-4-yl)methanone is CCc1[nH]ncc1C(=O)N1CCC[C@]2(CCCN(Cc3ccccc3)C2)C1.
What is the InChIKey of [(6S)-8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl]-(5-ethyl-1H-pyrazol-4-yl)methanone?
The InChIKey is SLRKPCUEUMSGIE-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H30N4O/c1-2-20-19(14-23-24-20)21(27)26-13-7-11-22(17-26)10-6-12-25(16-22)15-18-8-4-3-5-9-18/h3-5,8-9,14H,2,6-7,10-13,15-17H2,1H3,(H,23,24)/t22-/m0/s1.
What are the key properties of [(6S)-8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl]-(5-ethyl-1H-pyrazol-4-yl)methanone?
[(6S)-8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl]-(5-ethyl-1H-pyrazol-4-yl)methanone has a molecular weight of 366.51 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl]-(5-ethyl-1H-pyrazol-4-yl)methanone is sourced from PubChem (CID 95869845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).