(Z,2S)-2-but-3-enyl-3-[(E)-2-[2-[4-[(2S)-2-(3,4-dihydropyridin-6-yl)-3-ethenyl-4,5-didehydro-1,2,3,6-tetrahydropyridin-6-yl]naphthalen-2-yl]-2,3-dihydropyridin-6-yl]ethenyl]oct-6-en-1-imine

C41H46N4 — CID 174354146

IUPAC(Z,2S)-2-but-3-enyl-3-[(E)-2-[2-[4-[(2S)-2-(3,4-dihydropyridin-6-yl)-3-ethenyl-4,5-didehydro-1,2,3,6-tetrahydropyridin-6-yl]naphthalen-2-yl]-2,3-dihydropyridin-6-yl]ethenyl]oct-6-en-1-imine
SMILES[H]/N=C/C(CCC=C)C(/C=C/C1=NC(c2cc(C3C#CC(C=C)[C@@H](C4=CCCC=N4)N3)c3ccccc3c2)CC=C1)CC/C=C\C
InChIInChI=1S/C41H46N4/c1-4-7-9-16-31(33(29-42)15-8-5-2)22-24-35-18-14-21-38(44-35)34-27-32-17-10-11-19-36(32)37(28-34)39-25-23-30(6-3)41(45-39)40-20-12-13-26-43-40/h4-7,10-11,14,17-20,22,24,26-31,33,38-39,41-42,45H,2-3,8-9,12-13,15-16,21H2,1H3/b7-4-,24-22+,42-29+/t30?,31?,33?,38?,39?,41-/m0/s1
InChIKeyCPMLRJLMSRPJHC-LAQSOLHZSA-N
MW594.85 g/mol
LogP9.61
Rot. Bonds14

About (Z,2S)-2-but-3-enyl-3-[(E)-2-[2-[4-[(2S)-2-(3,4-dihydropyridin-6-yl)-3-ethenyl-4,5-didehydro-1,2,3,6-tetrahydropyridin-6-yl]naphthalen-2-yl]-2,3-dihydropyridin-6-yl]ethenyl]oct-6-en-1-imine

(Z,2S)-2-but-3-enyl-3-[(E)-2-[2-[4-[(2S)-2-(3,4-dihydropyridin-6-yl)-3-ethenyl-4,5-didehydro-1,2,3,6-tetrahydropyridin-6-yl]naphthalen-2-yl]-2,3-dihydropyridin-6-yl]ethenyl]oct-6-en-1-imine (PubChem CID 174354146) has the molecular formula C41H46N4 and a molecular weight of 594.85 g/mol. Its IUPAC name is (Z,2S)-2-but-3-enyl-3-[(E)-2-[2-[4-[(2S)-2-(3,4-dihydropyridin-6-yl)-3-ethenyl-4,5-didehydro-1,2,3,6-tetrahydropyridin-6-yl]naphthalen-2-yl]-2,3-dihydropyridin-6-yl]ethenyl]oct-6-en-1-imine.

Molecular Properties

Compound Name(Z,2S)-2-but-3-enyl-3-[(E)-2-[2-[4-[(2S)-2-(3,4-dihydropyridin-6-yl)-3-ethenyl-4,5-didehydro-1,2,3,6-tetrahydropyridin-6-yl]naphthalen-2-yl]-2,3-dihydropyridin-6-yl]ethenyl]oct-6-en-1-imine
PubChem CID174354146
Molecular FormulaC41H46N4
Molecular Weight594.85 g/mol
Exact Mass594.37
IUPAC Name(Z,2S)-2-but-3-enyl-3-[(E)-2-[2-[4-[(2S)-2-(3,4-dihydropyridin-6-yl)-3-ethenyl-4,5-didehydro-1,2,3,6-tetrahydropyridin-6-yl]naphthalen-2-yl]-2,3-dihydropyridin-6-yl]ethenyl]oct-6-en-1-imine
SMILES[H]/N=C/C(CCC=C)C(/C=C/C1=NC(c2cc(C3C#CC(C=C)[C@@H](C4=CCCC=N4)N3)c3ccccc3c2)CC=C1)CC/C=C\C
InChIInChI=1S/C41H46N4/c1-4-7-9-16-31(33(29-42)15-8-5-2)22-24-35-18-14-21-38(44-35)34-27-32-17-10-11-19-36(32)37(28-34)39-25-23-30(6-3)41(45-39)40-20-12-13-26-43-40/h4-7,10-11,14,17-20,22,24,26-31,33,38-39,41-42,45H,2-3,8-9,12-13,15-16,21H2,1H3/b7-4-,24-22+,42-29+/t30?,31?,33?,38?,39?,41-/m0/s1
InChIKeyCPMLRJLMSRPJHC-LAQSOLHZSA-N
XLogP9.61
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.85
LogP ≤ 59.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z,2S)-2-but-3-enyl-3-[(E)-2-[2-[4-[(2S)-2-(3,4-dihydropyridin-6-yl)-3-ethenyl-4,5-didehydro-1,2,3,6-tetrahydropyridin-6-yl]naphthalen-2-yl]-2,3-dihydropyridin-6-yl]ethenyl]oct-6-en-1-imine 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 (Z,2S)-2-but-3-enyl-3-[(E)-2-[2-[4-[(2S)-2-(3,4-dihydropyridin-6-yl)-3-ethenyl-4,5-didehydro-1,2,3,6-tetrahydropyridin-6-yl]naphthalen-2-yl]-2,3-dihydropyridin-6-yl]ethenyl]oct-6-en-1-imine?
The IUPAC name of (Z,2S)-2-but-3-enyl-3-[(E)-2-[2-[4-[(2S)-2-(3,4-dihydropyridin-6-yl)-3-ethenyl-4,5-didehydro-1,2,3,6-tetrahydropyridin-6-yl]naphthalen-2-yl]-2,3-dihydropyridin-6-yl]ethenyl]oct-6-en-1-imine (CID 174354146) is (Z,2S)-2-but-3-enyl-3-[(E)-2-[2-[4-[(2S)-2-(3,4-dihydropyridin-6-yl)-3-ethenyl-4,5-didehydro-1,2,3,6-tetrahydropyridin-6-yl]naphthalen-2-yl]-2,3-dihydropyridin-6-yl]ethenyl]oct-6-en-1-imine.
What is the SMILES notation for (Z,2S)-2-but-3-enyl-3-[(E)-2-[2-[4-[(2S)-2-(3,4-dihydropyridin-6-yl)-3-ethenyl-4,5-didehydro-1,2,3,6-tetrahydropyridin-6-yl]naphthalen-2-yl]-2,3-dihydropyridin-6-yl]ethenyl]oct-6-en-1-imine?
The canonical SMILES for (Z,2S)-2-but-3-enyl-3-[(E)-2-[2-[4-[(2S)-2-(3,4-dihydropyridin-6-yl)-3-ethenyl-4,5-didehydro-1,2,3,6-tetrahydropyridin-6-yl]naphthalen-2-yl]-2,3-dihydropyridin-6-yl]ethenyl]oct-6-en-1-imine is [H]/N=C/C(CCC=C)C(/C=C/C1=NC(c2cc(C3C#CC(C=C)[C@@H](C4=CCCC=N4)N3)c3ccccc3c2)CC=C1)CC/C=C\C.
What is the InChIKey of (Z,2S)-2-but-3-enyl-3-[(E)-2-[2-[4-[(2S)-2-(3,4-dihydropyridin-6-yl)-3-ethenyl-4,5-didehydro-1,2,3,6-tetrahydropyridin-6-yl]naphthalen-2-yl]-2,3-dihydropyridin-6-yl]ethenyl]oct-6-en-1-imine?
The InChIKey is CPMLRJLMSRPJHC-LAQSOLHZSA-N. The full InChI is InChI=1S/C41H46N4/c1-4-7-9-16-31(33(29-42)15-8-5-2)22-24-35-18-14-21-38(44-35)34-27-32-17-10-11-19-36(32)37(28-34)39-25-23-30(6-3)41(45-39)40-20-12-13-26-43-40/h4-7,10-11,14,17-20,22,24,26-31,33,38-39,41-42,45H,2-3,8-9,12-13,15-16,21H2,1H3/b7-4-,24-22+,42-29+/t30?,31?,33?,38?,39?,41-/m0/s1.
What are the key properties of (Z,2S)-2-but-3-enyl-3-[(E)-2-[2-[4-[(2S)-2-(3,4-dihydropyridin-6-yl)-3-ethenyl-4,5-didehydro-1,2,3,6-tetrahydropyridin-6-yl]naphthalen-2-yl]-2,3-dihydropyridin-6-yl]ethenyl]oct-6-en-1-imine?
(Z,2S)-2-but-3-enyl-3-[(E)-2-[2-[4-[(2S)-2-(3,4-dihydropyridin-6-yl)-3-ethenyl-4,5-didehydro-1,2,3,6-tetrahydropyridin-6-yl]naphthalen-2-yl]-2,3-dihydropyridin-6-yl]ethenyl]oct-6-en-1-imine has a molecular weight of 594.85 g/mol, XLogP of 9.61, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2S)-2-but-3-enyl-3-[(E)-2-[2-[4-[(2S)-2-(3,4-dihydropyridin-6-yl)-3-ethenyl-4,5-didehydro-1,2,3,6-tetrahydropyridin-6-yl]naphthalen-2-yl]-2,3-dihydropyridin-6-yl]ethenyl]oct-6-en-1-imine is sourced from PubChem (CID 174354146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).