1-[(2S)-pyrrolidin-2-yl]-N-[(E)-2-[3-[4-[(E)-1-[1-[(2S)-pyrrolidin-2-yl]ethylideneamino]prop-1-en-2-yl]-1-bicyclo[2.2.2]octanyl]phenyl]prop-1-enyl]ethanimine

C32H46N4 — CID 90376811

IUPAC1-[(2S)-pyrrolidin-2-yl]-N-[(E)-2-[3-[4-[(E)-1-[1-[(2S)-pyrrolidin-2-yl]ethylideneamino]prop-1-en-2-yl]-1-bicyclo[2.2.2]octanyl]phenyl]prop-1-enyl]ethanimine
SMILESC/C(=C\N=C(/C)[C@@H]1CCCN1)c1cccc(C23CCC(/C(C)=C/N=C(\C)[C@@H]4CCCN4)(CC2)CC3)c1
InChIInChI=1S/C32H46N4/c1-23(21-35-25(3)29-10-6-18-33-29)27-8-5-9-28(20-27)32-15-12-31(13-16-32,14-17-32)24(2)22-36-26(4)30-11-7-19-34-30/h5,8-9,20-22,29-30,33-34H,6-7,10-19H2,1-4H3/b23-21+,24-22+,35-25+,36-26+/t29-,30-,31?,32?/m0/s1
InChIKeyHGCYMJGXHJOFDY-JOINQDEKSA-N
MW486.75 g/mol
LogP6.97
Rot. Bonds7

About 1-[(2S)-pyrrolidin-2-yl]-N-[(E)-2-[3-[4-[(E)-1-[1-[(2S)-pyrrolidin-2-yl]ethylideneamino]prop-1-en-2-yl]-1-bicyclo[2.2.2]octanyl]phenyl]prop-1-enyl]ethanimine

1-[(2S)-pyrrolidin-2-yl]-N-[(E)-2-[3-[4-[(E)-1-[1-[(2S)-pyrrolidin-2-yl]ethylideneamino]prop-1-en-2-yl]-1-bicyclo[2.2.2]octanyl]phenyl]prop-1-enyl]ethanimine (PubChem CID 90376811) has the molecular formula C32H46N4 and a molecular weight of 486.75 g/mol. Its IUPAC name is 1-[(2S)-pyrrolidin-2-yl]-N-[(E)-2-[3-[4-[(E)-1-[1-[(2S)-pyrrolidin-2-yl]ethylideneamino]prop-1-en-2-yl]-1-bicyclo[2.2.2]octanyl]phenyl]prop-1-enyl]ethanimine.

Molecular Properties

Compound Name1-[(2S)-pyrrolidin-2-yl]-N-[(E)-2-[3-[4-[(E)-1-[1-[(2S)-pyrrolidin-2-yl]ethylideneamino]prop-1-en-2-yl]-1-bicyclo[2.2.2]octanyl]phenyl]prop-1-enyl]ethanimine
PubChem CID90376811
Molecular FormulaC32H46N4
Molecular Weight486.75 g/mol
Exact Mass486.37
IUPAC Name1-[(2S)-pyrrolidin-2-yl]-N-[(E)-2-[3-[4-[(E)-1-[1-[(2S)-pyrrolidin-2-yl]ethylideneamino]prop-1-en-2-yl]-1-bicyclo[2.2.2]octanyl]phenyl]prop-1-enyl]ethanimine
SMILESC/C(=C\N=C(/C)[C@@H]1CCCN1)c1cccc(C23CCC(/C(C)=C/N=C(\C)[C@@H]4CCCN4)(CC2)CC3)c1
InChIInChI=1S/C32H46N4/c1-23(21-35-25(3)29-10-6-18-33-29)27-8-5-9-28(20-27)32-15-12-31(13-16-32,14-17-32)24(2)22-36-26(4)30-11-7-19-34-30/h5,8-9,20-22,29-30,33-34H,6-7,10-19H2,1-4H3/b23-21+,24-22+,35-25+,36-26+/t29-,30-,31?,32?/m0/s1
InChIKeyHGCYMJGXHJOFDY-JOINQDEKSA-N
XLogP6.97
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.75
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(2S)-pyrrolidin-2-yl]-N-[(E)-2-[3-[4-[(E)-1-[1-[(2S)-pyrrolidin-2-yl]ethylideneamino]prop-1-en-2-yl]-1-bicyclo[2.2.2]octanyl]phenyl]prop-1-enyl]ethanimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-pyrrolidin-2-yl]-N-[(E)-2-[3-[4-[(E)-1-[1-[(2S)-pyrrolidin-2-yl]ethylideneamino]prop-1-en-2-yl]-1-bicyclo[2.2.2]octanyl]phenyl]prop-1-enyl]ethanimine?
The IUPAC name of 1-[(2S)-pyrrolidin-2-yl]-N-[(E)-2-[3-[4-[(E)-1-[1-[(2S)-pyrrolidin-2-yl]ethylideneamino]prop-1-en-2-yl]-1-bicyclo[2.2.2]octanyl]phenyl]prop-1-enyl]ethanimine (CID 90376811) is 1-[(2S)-pyrrolidin-2-yl]-N-[(E)-2-[3-[4-[(E)-1-[1-[(2S)-pyrrolidin-2-yl]ethylideneamino]prop-1-en-2-yl]-1-bicyclo[2.2.2]octanyl]phenyl]prop-1-enyl]ethanimine.
What is the SMILES notation for 1-[(2S)-pyrrolidin-2-yl]-N-[(E)-2-[3-[4-[(E)-1-[1-[(2S)-pyrrolidin-2-yl]ethylideneamino]prop-1-en-2-yl]-1-bicyclo[2.2.2]octanyl]phenyl]prop-1-enyl]ethanimine?
The canonical SMILES for 1-[(2S)-pyrrolidin-2-yl]-N-[(E)-2-[3-[4-[(E)-1-[1-[(2S)-pyrrolidin-2-yl]ethylideneamino]prop-1-en-2-yl]-1-bicyclo[2.2.2]octanyl]phenyl]prop-1-enyl]ethanimine is C/C(=C\N=C(/C)[C@@H]1CCCN1)c1cccc(C23CCC(/C(C)=C/N=C(\C)[C@@H]4CCCN4)(CC2)CC3)c1.
What is the InChIKey of 1-[(2S)-pyrrolidin-2-yl]-N-[(E)-2-[3-[4-[(E)-1-[1-[(2S)-pyrrolidin-2-yl]ethylideneamino]prop-1-en-2-yl]-1-bicyclo[2.2.2]octanyl]phenyl]prop-1-enyl]ethanimine?
The InChIKey is HGCYMJGXHJOFDY-JOINQDEKSA-N. The full InChI is InChI=1S/C32H46N4/c1-23(21-35-25(3)29-10-6-18-33-29)27-8-5-9-28(20-27)32-15-12-31(13-16-32,14-17-32)24(2)22-36-26(4)30-11-7-19-34-30/h5,8-9,20-22,29-30,33-34H,6-7,10-19H2,1-4H3/b23-21+,24-22+,35-25+,36-26+/t29-,30-,31?,32?/m0/s1.
What are the key properties of 1-[(2S)-pyrrolidin-2-yl]-N-[(E)-2-[3-[4-[(E)-1-[1-[(2S)-pyrrolidin-2-yl]ethylideneamino]prop-1-en-2-yl]-1-bicyclo[2.2.2]octanyl]phenyl]prop-1-enyl]ethanimine?
1-[(2S)-pyrrolidin-2-yl]-N-[(E)-2-[3-[4-[(E)-1-[1-[(2S)-pyrrolidin-2-yl]ethylideneamino]prop-1-en-2-yl]-1-bicyclo[2.2.2]octanyl]phenyl]prop-1-enyl]ethanimine has a molecular weight of 486.75 g/mol, XLogP of 6.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-pyrrolidin-2-yl]-N-[(E)-2-[3-[4-[(E)-1-[1-[(2S)-pyrrolidin-2-yl]ethylideneamino]prop-1-en-2-yl]-1-bicyclo[2.2.2]octanyl]phenyl]prop-1-enyl]ethanimine is sourced from PubChem (CID 90376811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).