[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(5-propyl-1H-pyrazol-4-yl)methanone

C19H30N4O — CID 133130816

IUPAC[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(5-propyl-1H-pyrazol-4-yl)methanone
SMILESCCCc1[nH]ncc1C(=O)N1C[C@H]2CC[C@@H](C1)N(CC=C(C)C)C2
InChIInChI=1S/C19H30N4O/c1-4-5-18-17(10-20-21-18)19(24)23-12-15-6-7-16(13-23)22(11-15)9-8-14(2)3/h8,10,15-16H,4-7,9,11-13H2,1-3H3,(H,20,21)/t15-,16-/m0/s1
InChIKeySUDJDXLSXQTLGJ-HOTGVXAUSA-N
MW330.48 g/mol
LogP2.86
Rot. Bonds5

About [(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(5-propyl-1H-pyrazol-4-yl)methanone

[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(5-propyl-1H-pyrazol-4-yl)methanone (PubChem CID 133130816) has the molecular formula C19H30N4O and a molecular weight of 330.48 g/mol. Its IUPAC name is [(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(5-propyl-1H-pyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(5-propyl-1H-pyrazol-4-yl)methanone
PubChem CID133130816
Molecular FormulaC19H30N4O
Molecular Weight330.48 g/mol
Exact Mass330.24
IUPAC Name[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(5-propyl-1H-pyrazol-4-yl)methanone
SMILESCCCc1[nH]ncc1C(=O)N1C[C@H]2CC[C@@H](C1)N(CC=C(C)C)C2
InChIInChI=1S/C19H30N4O/c1-4-5-18-17(10-20-21-18)19(24)23-12-15-6-7-16(13-23)22(11-15)9-8-14(2)3/h8,10,15-16H,4-7,9,11-13H2,1-3H3,(H,20,21)/t15-,16-/m0/s1
InChIKeySUDJDXLSXQTLGJ-HOTGVXAUSA-N
XLogP2.86
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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]-(5-propyl-1H-pyrazol-4-yl)methanone?
The IUPAC name of [(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) is [(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(5-propyl-1H-pyrazol-4-yl)methanone.
What is the SMILES notation for [(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(5-propyl-1H-pyrazol-4-yl)methanone?
The canonical SMILES for [(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(5-propyl-1H-pyrazol-4-yl)methanone is CCCc1[nH]ncc1C(=O)N1C[C@H]2CC[C@@H](C1)N(CC=C(C)C)C2.
What is the InChIKey of [(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(5-propyl-1H-pyrazol-4-yl)methanone?
The InChIKey is SUDJDXLSXQTLGJ-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H30N4O/c1-4-5-18-17(10-20-21-18)19(24)23-12-15-6-7-16(13-23)22(11-15)9-8-14(2)3/h8,10,15-16H,4-7,9,11-13H2,1-3H3,(H,20,21)/t15-,16-/m0/s1.
What are the key properties of [(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(5-propyl-1H-pyrazol-4-yl)methanone?
[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(5-propyl-1H-pyrazol-4-yl)methanone has a molecular weight of 330.48 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 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]-(5-propyl-1H-pyrazol-4-yl)methanone is sourced from PubChem (CID 133130816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).