[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone

C21H29N5O — CID 133131953

IUPAC[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone
SMILESCC(C)=CCN1C[C@@H]2CC[C@H]1CN(C(=O)c1cc(-c3cccn3C)n[nH]1)C2
InChIInChI=1S/C21H29N5O/c1-15(2)8-10-25-12-16-6-7-17(25)14-26(13-16)21(27)19-11-18(22-23-19)20-5-4-9-24(20)3/h4-5,8-9,11,16-17H,6-7,10,12-14H2,1-3H3,(H,22,23)/t16-,17-/m0/s1
InChIKeyUMPLPFVAVJVOLP-IRXDYDNUSA-N
MW367.50 g/mol
LogP2.92
Rot. Bonds4

About [(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone

[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone (PubChem CID 133131953) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is [(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone
PubChem CID133131953
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone
SMILESCC(C)=CCN1C[C@@H]2CC[C@H]1CN(C(=O)c1cc(-c3cccn3C)n[nH]1)C2
InChIInChI=1S/C21H29N5O/c1-15(2)8-10-25-12-16-6-7-17(25)14-26(13-16)21(27)19-11-18(22-23-19)20-5-4-9-24(20)3/h4-5,8-9,11,16-17H,6-7,10,12-14H2,1-3H3,(H,22,23)/t16-,17-/m0/s1
InChIKeyUMPLPFVAVJVOLP-IRXDYDNUSA-N
XLogP2.92
TPSA57.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone with MolForge

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Related Compounds

[(1S,5R)-9-(2-methylpropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone
CID 135114520
[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70773302
[3-(2-fluorophenyl)-1H-pyrazol-5-yl]-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 70769158
[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone
CID 70848735
[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2-pyridin-4-ylpyrimidin-5-yl)methanone
CID 70707917
(3aS,6aS)-N,N-dimethyl-5-[3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide
CID 70776907
(2S)-4-[3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carbonyl]morpholine-2-carboxylic acid
CID 95892043
4-[3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carbonyl]morpholine-2-carboxylic acid
CID 56908982
[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(5-propyl-1H-pyrazol-4-yl)methanone
CID 133130816
(2,3-dimethyl-1H-indol-5-yl)-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 70734852
4-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzenesulfonamide
CID 133138775
3-chloro-5-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyridin-2-one
CID 133121439

Frequently Asked Questions

What is the IUPAC name of [(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone?
The IUPAC name of [(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone (CID 133131953) is [(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone.
What is the SMILES notation for [(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone?
The canonical SMILES for [(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone is CC(C)=CCN1C[C@@H]2CC[C@H]1CN(C(=O)c1cc(-c3cccn3C)n[nH]1)C2.
What is the InChIKey of [(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone?
The InChIKey is UMPLPFVAVJVOLP-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H29N5O/c1-15(2)8-10-25-12-16-6-7-17(25)14-26(13-16)21(27)19-11-18(22-23-19)20-5-4-9-24(20)3/h4-5,8-9,11,16-17H,6-7,10,12-14H2,1-3H3,(H,22,23)/t16-,17-/m0/s1.
What are the key properties of [(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone?
[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone has a molecular weight of 367.50 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone is sourced from PubChem (CID 133131953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).