(1S,5R)-3-[2-(4-chloro-3-methylpyrazol-1-yl)acetyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

C18H25ClN4O2 — CID 70745175

IUPAC(1S,5R)-3-[2-(4-chloro-3-methylpyrazol-1-yl)acetyl]-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)Cn1cc(Cl)c(C)n1)C2
InChIInChI=1S/C18H25ClN4O2/c1-12(2)6-7-23-15-5-4-14(18(23)25)8-21(9-15)17(24)11-22-10-16(19)13(3)20-22/h6,10,14-15H,4-5,7-9,11H2,1-3H3/t14-,15+/m0/s1
InChIKeySMLVDJRCAASULC-LSDHHAIUSA-N
MW364.88 g/mol
LogP2.26
Rot. Bonds4

About (1S,5R)-3-[2-(4-chloro-3-methylpyrazol-1-yl)acetyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

(1S,5R)-3-[2-(4-chloro-3-methylpyrazol-1-yl)acetyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 70745175) has the molecular formula C18H25ClN4O2 and a molecular weight of 364.88 g/mol. Its IUPAC name is (1S,5R)-3-[2-(4-chloro-3-methylpyrazol-1-yl)acetyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-3-[2-(4-chloro-3-methylpyrazol-1-yl)acetyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID70745175
Molecular FormulaC18H25ClN4O2
Molecular Weight364.88 g/mol
Exact Mass364.17
IUPAC Name(1S,5R)-3-[2-(4-chloro-3-methylpyrazol-1-yl)acetyl]-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)Cn1cc(Cl)c(C)n1)C2
InChIInChI=1S/C18H25ClN4O2/c1-12(2)6-7-23-15-5-4-14(18(23)25)8-21(9-15)17(24)11-22-10-16(19)13(3)20-22/h6,10,14-15H,4-5,7-9,11H2,1-3H3/t14-,15+/m0/s1
InChIKeySMLVDJRCAASULC-LSDHHAIUSA-N
XLogP2.26
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.88
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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,5R)-3-[2-(4-chloro-3-methylpyrazol-1-yl)acetyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-3-[2-(4-chloro-3-methylpyrazol-1-yl)acetyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 70745175) is (1S,5R)-3-[2-(4-chloro-3-methylpyrazol-1-yl)acetyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-3-[2-(4-chloro-3-methylpyrazol-1-yl)acetyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-3-[2-(4-chloro-3-methylpyrazol-1-yl)acetyl]-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)Cn1cc(Cl)c(C)n1)C2.
What is the InChIKey of (1S,5R)-3-[2-(4-chloro-3-methylpyrazol-1-yl)acetyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is SMLVDJRCAASULC-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H25ClN4O2/c1-12(2)6-7-23-15-5-4-14(18(23)25)8-21(9-15)17(24)11-22-10-16(19)13(3)20-22/h6,10,14-15H,4-5,7-9,11H2,1-3H3/t14-,15+/m0/s1.
What are the key properties of (1S,5R)-3-[2-(4-chloro-3-methylpyrazol-1-yl)acetyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-3-[2-(4-chloro-3-methylpyrazol-1-yl)acetyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 364.88 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[2-(4-chloro-3-methylpyrazol-1-yl)acetyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 70745175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).