cyclobutyl-[(1S,5S)-6-[(1-ethylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone

C18H28N4O — CID 133138474

IUPACcyclobutyl-[(1S,5S)-6-[(1-ethylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
SMILESCCn1cc(CN2C[C@@H]3CC[C@H]2CN(C(=O)C2CCC2)C3)cn1
InChIInChI=1S/C18H28N4O/c1-2-22-12-15(8-19-22)11-20-9-14-6-7-17(20)13-21(10-14)18(23)16-4-3-5-16/h8,12,14,16-17H,2-7,9-11,13H2,1H3/t14-,17-/m0/s1
InChIKeyQPVANVMRGUSTET-YOEHRIQHSA-N
MW316.45 g/mol
LogP2.13
Rot. Bonds4

About cyclobutyl-[(1S,5S)-6-[(1-ethylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone

cyclobutyl-[(1S,5S)-6-[(1-ethylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone (PubChem CID 133138474) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is cyclobutyl-[(1S,5S)-6-[(1-ethylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[(1S,5S)-6-[(1-ethylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
PubChem CID133138474
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Namecyclobutyl-[(1S,5S)-6-[(1-ethylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
SMILESCCn1cc(CN2C[C@@H]3CC[C@H]2CN(C(=O)C2CCC2)C3)cn1
InChIInChI=1S/C18H28N4O/c1-2-22-12-15(8-19-22)11-20-9-14-6-7-17(20)13-21(10-14)18(23)16-4-3-5-16/h8,12,14,16-17H,2-7,9-11,13H2,1H3/t14-,17-/m0/s1
InChIKeyQPVANVMRGUSTET-YOEHRIQHSA-N
XLogP2.13
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-cycloheptyl-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide
CID 24818933
2-Cyclohexyl-1-[4-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 53572034
9-(cyclopropylmethyl)-4-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
CID 70775064
N,N-dimethyl-2-{(1S*,5R*)-6-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]non-3-yl}acetamide
CID 133121321
1-(cyclobutylcarbonyl)-N-isobutyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-piperidinecarboxamide
CID 72837602
cyclobutyl-[(1R,5R)-6-[(1-ethylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72868154
N,N-dimethyl-2-[(1S,5R)-6-[3-(4-methylpyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
CID 72916773
(6S)-10-(cyclopropylmethyl)-1-methyl-4-[(1-methylpyrazol-4-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97115847
1-cyclohexyl-4-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-1,4-diazepane
CID 118782878
(1R*,5R*)-N,N-dimethyl-6-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 133128286
(1S*,5R*)-6-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
CID 133132707
(1S*,5R*)-6-(3-methyl-2-buten-1-yl)-3-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133134611

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[(1S,5S)-6-[(1-ethylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
The IUPAC name of cyclobutyl-[(1S,5S)-6-[(1-ethylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone (CID 133138474) is cyclobutyl-[(1S,5S)-6-[(1-ethylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone.
What is the SMILES notation for cyclobutyl-[(1S,5S)-6-[(1-ethylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
The canonical SMILES for cyclobutyl-[(1S,5S)-6-[(1-ethylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone is CCn1cc(CN2C[C@@H]3CC[C@H]2CN(C(=O)C2CCC2)C3)cn1.
What is the InChIKey of cyclobutyl-[(1S,5S)-6-[(1-ethylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
The InChIKey is QPVANVMRGUSTET-YOEHRIQHSA-N. The full InChI is InChI=1S/C18H28N4O/c1-2-22-12-15(8-19-22)11-20-9-14-6-7-17(20)13-21(10-14)18(23)16-4-3-5-16/h8,12,14,16-17H,2-7,9-11,13H2,1H3/t14-,17-/m0/s1.
What are the key properties of cyclobutyl-[(1S,5S)-6-[(1-ethylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
cyclobutyl-[(1S,5S)-6-[(1-ethylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone has a molecular weight of 316.45 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[(1S,5S)-6-[(1-ethylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone is sourced from PubChem (CID 133138474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).