(1R,5S)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

C20H30N4O2 — CID 155541680

IUPAC(1R,5S)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCC(C)=CCN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)CCc1n[nH]c(C)c1C)C2
InChIInChI=1S/C20H30N4O2/c1-13(2)9-10-24-17-6-5-16(20(24)26)11-23(12-17)19(25)8-7-18-14(3)15(4)21-22-18/h9,16-17H,5-8,10-12H2,1-4H3,(H,21,22)/t16-,17+/m1/s1
InChIKeyZDDWYCXWWNUKGY-SJORKVTESA-N
MW358.49 g/mol
LogP2.37
Rot. Bonds5

About (1R,5S)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

(1R,5S)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 155541680) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is (1R,5S)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1R,5S)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID155541680
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC Name(1R,5S)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCC(C)=CCN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)CCc1n[nH]c(C)c1C)C2
InChIInChI=1S/C20H30N4O2/c1-13(2)9-10-24-17-6-5-16(20(24)26)11-23(12-17)19(25)8-7-18-14(3)15(4)21-22-18/h9,16-17H,5-8,10-12H2,1-4H3,(H,21,22)/t16-,17+/m1/s1
InChIKeyZDDWYCXWWNUKGY-SJORKVTESA-N
XLogP2.37
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 52.37
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 (1R,5S)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1R,5S)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 155541680) is (1R,5S)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1R,5S)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1R,5S)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is CC(C)=CCN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)CCc1n[nH]c(C)c1C)C2.
What is the InChIKey of (1R,5S)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is ZDDWYCXWWNUKGY-SJORKVTESA-N. The full InChI is InChI=1S/C20H30N4O2/c1-13(2)9-10-24-17-6-5-16(20(24)26)11-23(12-17)19(25)8-7-18-14(3)15(4)21-22-18/h9,16-17H,5-8,10-12H2,1-4H3,(H,21,22)/t16-,17+/m1/s1.
What are the key properties of (1R,5S)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1R,5S)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 358.49 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 155541680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).