1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone

C23H32N4O — CID 154866413

IUPAC1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
SMILESCc1n[nH]c(C)c1CC(=O)N1CCC2(CCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C23H32N4O/c1-18-21(19(2)25-24-18)16-22(28)27-14-10-23(11-15-27)8-12-26(13-9-23)17-20-6-4-3-5-7-20/h3-7H,8-17H2,1-2H3,(H,24,25)
InChIKeyXJTVXGNVEHDQBS-UHFFFAOYSA-N
MW380.54 g/mol
LogP3.47
Rot. Bonds4

About 1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone

1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone (PubChem CID 154866413) has the molecular formula C23H32N4O and a molecular weight of 380.54 g/mol. Its IUPAC name is 1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
PubChem CID154866413
Molecular FormulaC23H32N4O
Molecular Weight380.54 g/mol
Exact Mass380.26
IUPAC Name1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
SMILESCc1n[nH]c(C)c1CC(=O)N1CCC2(CCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C23H32N4O/c1-18-21(19(2)25-24-18)16-22(28)27-14-10-23(11-15-27)8-12-26(13-9-23)17-20-6-4-3-5-7-20/h3-7H,8-17H2,1-2H3,(H,24,25)
InChIKeyXJTVXGNVEHDQBS-UHFFFAOYSA-N
XLogP3.47
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 154741195
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
CID 118762638
1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
CID 56750877
1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyethanone
CID 3235224
1-benzyl-4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperazine-2-carboxamide
CID 110086608
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(2-methylspiro[indole-3,4'-piperidine]-1'-yl)ethanone
CID 126833497
(4-benzylpiperazin-1-yl)-(3,5-dimethyl-1H-pyrazol-4-yl)methanone
CID 110695185
(3S,4R)-9-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-hydroxy-3-phenyl-2,9-diazaspiro[5.5]undecan-1-one
CID 110160658
1-(4-benzylpiperazin-1-yl)-2-(2,4-dimethyl-1,3-oxazol-5-yl)ethanone
CID 110680052
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S)-4-methyl-3-phenylpiperazin-1-yl]ethanone
CID 124990187
(2S)-4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1-(2-phenylethyl)piperazine-2-carboxamide
CID 125020064
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-hydroxy-3-[(2-methylphenoxy)methyl]pyrrolidin-1-yl]ethanone
CID 132764607

Frequently Asked Questions

What is the IUPAC name of 1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone?
The IUPAC name of 1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone (CID 154866413) is 1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone.
What is the SMILES notation for 1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone?
The canonical SMILES for 1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone is Cc1n[nH]c(C)c1CC(=O)N1CCC2(CCN(Cc3ccccc3)CC2)CC1.
What is the InChIKey of 1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone?
The InChIKey is XJTVXGNVEHDQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O/c1-18-21(19(2)25-24-18)16-22(28)27-14-10-23(11-15-27)8-12-26(13-9-23)17-20-6-4-3-5-7-20/h3-7H,8-17H2,1-2H3,(H,24,25).
What are the key properties of 1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone?
1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone has a molecular weight of 380.54 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone is sourced from PubChem (CID 154866413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).