(E)-1-[(2R,10bR)-3-benzyl-8-bromo-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinolin-2-yl]-N-pyrrolidin-1-ylmethanimine

C23H27BrN4 — CID 134944026

IUPAC(E)-1-[(2R,10bR)-3-benzyl-8-bromo-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinolin-2-yl]-N-pyrrolidin-1-ylmethanimine
SMILESBrc1ccc2c(c1)CCN1[C@@H]2C[C@H](/C=N/N2CCCC2)N1Cc1ccccc1
InChIInChI=1S/C23H27BrN4/c24-20-8-9-22-19(14-20)10-13-27-23(22)15-21(16-25-26-11-4-5-12-26)28(27)17-18-6-2-1-3-7-18/h1-3,6-9,14,16,21,23H,4-5,10-13,15,17H2/b25-16+/t21-,23-/m1/s1
InChIKeyCJVVTMNWNUACCO-YJCIFMPKSA-N
MW439.40 g/mol
LogP4.62
Rot. Bonds4

About (E)-1-[(2R,10bR)-3-benzyl-8-bromo-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinolin-2-yl]-N-pyrrolidin-1-ylmethanimine

(E)-1-[(2R,10bR)-3-benzyl-8-bromo-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinolin-2-yl]-N-pyrrolidin-1-ylmethanimine (PubChem CID 134944026) has the molecular formula C23H27BrN4 and a molecular weight of 439.40 g/mol. Its IUPAC name is (E)-1-[(2R,10bR)-3-benzyl-8-bromo-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinolin-2-yl]-N-pyrrolidin-1-ylmethanimine.

Molecular Properties

Compound Name(E)-1-[(2R,10bR)-3-benzyl-8-bromo-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinolin-2-yl]-N-pyrrolidin-1-ylmethanimine
PubChem CID134944026
Molecular FormulaC23H27BrN4
Molecular Weight439.40 g/mol
Exact Mass438.14
IUPAC Name(E)-1-[(2R,10bR)-3-benzyl-8-bromo-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinolin-2-yl]-N-pyrrolidin-1-ylmethanimine
SMILESBrc1ccc2c(c1)CCN1[C@@H]2C[C@H](/C=N/N2CCCC2)N1Cc1ccccc1
InChIInChI=1S/C23H27BrN4/c24-20-8-9-22-19(14-20)10-13-27-23(22)15-21(16-25-26-11-4-5-12-26)28(27)17-18-6-2-1-3-7-18/h1-3,6-9,14,16,21,23H,4-5,10-13,15,17H2/b25-16+/t21-,23-/m1/s1
InChIKeyCJVVTMNWNUACCO-YJCIFMPKSA-N
XLogP4.62
TPSA22.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.40
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (E)-1-[(2R,10bR)-3-benzyl-8-bromo-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinolin-2-yl]-N-pyrrolidin-1-ylmethanimine with MolForge

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Related Compounds

(2R,10bR)-3-benzyl-8-bromo-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinoline-2-carbonitrile
CID 134944027
[(2R,10bR)-8-bromo-2-[(E)-pyrrolidin-1-yliminomethyl]-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinolin-3-yl]-phenylmethanone
CID 177549590

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2R,10bR)-3-benzyl-8-bromo-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinolin-2-yl]-N-pyrrolidin-1-ylmethanimine?
The IUPAC name of (E)-1-[(2R,10bR)-3-benzyl-8-bromo-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinolin-2-yl]-N-pyrrolidin-1-ylmethanimine (CID 134944026) is (E)-1-[(2R,10bR)-3-benzyl-8-bromo-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinolin-2-yl]-N-pyrrolidin-1-ylmethanimine.
What is the SMILES notation for (E)-1-[(2R,10bR)-3-benzyl-8-bromo-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinolin-2-yl]-N-pyrrolidin-1-ylmethanimine?
The canonical SMILES for (E)-1-[(2R,10bR)-3-benzyl-8-bromo-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinolin-2-yl]-N-pyrrolidin-1-ylmethanimine is Brc1ccc2c(c1)CCN1[C@@H]2C[C@H](/C=N/N2CCCC2)N1Cc1ccccc1.
What is the InChIKey of (E)-1-[(2R,10bR)-3-benzyl-8-bromo-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinolin-2-yl]-N-pyrrolidin-1-ylmethanimine?
The InChIKey is CJVVTMNWNUACCO-YJCIFMPKSA-N. The full InChI is InChI=1S/C23H27BrN4/c24-20-8-9-22-19(14-20)10-13-27-23(22)15-21(16-25-26-11-4-5-12-26)28(27)17-18-6-2-1-3-7-18/h1-3,6-9,14,16,21,23H,4-5,10-13,15,17H2/b25-16+/t21-,23-/m1/s1.
What are the key properties of (E)-1-[(2R,10bR)-3-benzyl-8-bromo-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinolin-2-yl]-N-pyrrolidin-1-ylmethanimine?
(E)-1-[(2R,10bR)-3-benzyl-8-bromo-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinolin-2-yl]-N-pyrrolidin-1-ylmethanimine has a molecular weight of 439.40 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2R,10bR)-3-benzyl-8-bromo-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinolin-2-yl]-N-pyrrolidin-1-ylmethanimine is sourced from PubChem (CID 134944026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).