5-[(3E)-5,6-bis(methylimino)hepta-1,3-dien-3-yl]-2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)phenol;ethane

C30H46N6O — CID 156887386

IUPAC5-[(3E)-5,6-bis(methylimino)hepta-1,3-dien-3-yl]-2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)phenol;ethane
SMILESC=C/C(=C\C(=N\C)\C(C)=N\C)c1ccc(C2=NN=C(N3CCNCC3)CC(CC)=C2)c(O)c1.CC.CC
InChIInChI=1S/C26H34N6O.2C2H6/c1-6-19-14-24(30-31-26(15-19)32-12-10-29-11-13-32)22-9-8-21(17-25(22)33)20(7-2)16-23(28-5)18(3)27-4;2*1-2/h7-9,14,16-17,29,33H,2,6,10-13,15H2,1,3-5H3;2*1-2H3/b20-16+,27-18+,28-23-;;
InChIKeyJXPIQMOMPZNNHH-OUHSZEQZSA-N
MW506.74 g/mol
LogP5.92
Rot. Bonds6

About 5-[(3E)-5,6-bis(methylimino)hepta-1,3-dien-3-yl]-2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)phenol;ethane

5-[(3E)-5,6-bis(methylimino)hepta-1,3-dien-3-yl]-2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)phenol;ethane (PubChem CID 156887386) has the molecular formula C30H46N6O and a molecular weight of 506.74 g/mol. Its IUPAC name is 5-[(3E)-5,6-bis(methylimino)hepta-1,3-dien-3-yl]-2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)phenol;ethane.

Molecular Properties

Compound Name5-[(3E)-5,6-bis(methylimino)hepta-1,3-dien-3-yl]-2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)phenol;ethane
PubChem CID156887386
Molecular FormulaC30H46N6O
Molecular Weight506.74 g/mol
Exact Mass506.37
IUPAC Name5-[(3E)-5,6-bis(methylimino)hepta-1,3-dien-3-yl]-2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)phenol;ethane
SMILESC=C/C(=C\C(=N\C)\C(C)=N\C)c1ccc(C2=NN=C(N3CCNCC3)CC(CC)=C2)c(O)c1.CC.CC
InChIInChI=1S/C26H34N6O.2C2H6/c1-6-19-14-24(30-31-26(15-19)32-12-10-29-11-13-32)22-9-8-21(17-25(22)33)20(7-2)16-23(28-5)18(3)27-4;2*1-2/h7-9,14,16-17,29,33H,2,6,10-13,15H2,1,3-5H3;2*1-2H3/b20-16+,27-18+,28-23-;;
InChIKeyJXPIQMOMPZNNHH-OUHSZEQZSA-N
XLogP5.92
TPSA84.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.74
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 5-[(3E)-5,6-bis(methylimino)hepta-1,3-dien-3-yl]-2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)phenol;ethane with MolForge

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

Launch Full Analysis

Related Compounds

(Z)-2-[4-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-3-hydroxyphenyl]-N-methylpent-2-enimidoyl fluoride
CID 156887871
2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-[(E)-3-fluoro-1-methyliminopent-2-en-2-yl]phenol
CID 156887475
2-[5-ethyl-3-(3-ethylpiperazin-1-yl)-4H-diazepin-7-yl]-5-[(Z)-1-methyliminopent-2-en-2-yl]phenol
CID 156887994
2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-[6-methylimino-1-[(E)-prop-1-enyl]-3-pyridinyl]phenol;propane
CID 156887983
2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-imidazol-1-ylphenol;propane
CID 156887737
2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-(5-methyl-1-propylpyrazol-4-yl)phenol
CID 156887595
2-[3-[(3aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-ethyl-4H-diazepin-7-yl]-5-(1H-pyrazol-4-yl)phenol
CID 153348595
cyclobutane;ethane;2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-[(Z)-1-methyliminopent-2-en-2-yl]phenol;propane
CID 156887332
ethane;2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-[N-methyl-C-(methyliminomethyl)carbonimidoyl]phenol;propane
CID 156887557
ethane;2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-3-methyl-5-[(3E)-penta-1,3-dien-3-yl]phenol;2-methylpropane;propane
CID 156887857
(2E)-1-(4-cyclobutylidene-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-2-yl)-N,3-dimethylpenta-2,4-dien-1-imine
CID 142511299
5-[3-ethyl-4-[5-ethyl-3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-4H-diazepin-7-yl]phenyl]-1-methylpyrazolo[3,4-b]pyridine
CID 153348631

Frequently Asked Questions

What is the IUPAC name of 5-[(3E)-5,6-bis(methylimino)hepta-1,3-dien-3-yl]-2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)phenol;ethane?
The IUPAC name of 5-[(3E)-5,6-bis(methylimino)hepta-1,3-dien-3-yl]-2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)phenol;ethane (CID 156887386) is 5-[(3E)-5,6-bis(methylimino)hepta-1,3-dien-3-yl]-2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)phenol;ethane.
What is the SMILES notation for 5-[(3E)-5,6-bis(methylimino)hepta-1,3-dien-3-yl]-2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)phenol;ethane?
The canonical SMILES for 5-[(3E)-5,6-bis(methylimino)hepta-1,3-dien-3-yl]-2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)phenol;ethane is C=C/C(=C\C(=N\C)\C(C)=N\C)c1ccc(C2=NN=C(N3CCNCC3)CC(CC)=C2)c(O)c1.CC.CC.
What is the InChIKey of 5-[(3E)-5,6-bis(methylimino)hepta-1,3-dien-3-yl]-2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)phenol;ethane?
The InChIKey is JXPIQMOMPZNNHH-OUHSZEQZSA-N. The full InChI is InChI=1S/C26H34N6O.2C2H6/c1-6-19-14-24(30-31-26(15-19)32-12-10-29-11-13-32)22-9-8-21(17-25(22)33)20(7-2)16-23(28-5)18(3)27-4;2*1-2/h7-9,14,16-17,29,33H,2,6,10-13,15H2,1,3-5H3;2*1-2H3/b20-16+,27-18+,28-23-;;.
What are the key properties of 5-[(3E)-5,6-bis(methylimino)hepta-1,3-dien-3-yl]-2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)phenol;ethane?
5-[(3E)-5,6-bis(methylimino)hepta-1,3-dien-3-yl]-2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)phenol;ethane has a molecular weight of 506.74 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3E)-5,6-bis(methylimino)hepta-1,3-dien-3-yl]-2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)phenol;ethane is sourced from PubChem (CID 156887386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).