[5-[3-[3-[[3-(2,6-diaminohexanoyloxy)-4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-(dimethylamino)phenyl] 2,6-diaminohexanoate

C38H54N6O6 — CID 66742188

IUPAC[5-[3-[3-[[3-(2,6-diaminohexanoyloxy)-4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-(dimethylamino)phenyl] 2,6-diaminohexanoate
SMILESCN(C)c1ccc(C=CC(=O)C2CCCC(=Cc3ccc(N(C)C)c(OC(=O)C(N)CCCCN)c3)C2=O)cc1OC(=O)C(N)CCCCN
InChIInChI=1S/C38H54N6O6/c1-43(2)31-17-14-25(23-34(31)49-37(47)29(41)12-5-7-20-39)16-19-33(45)28-11-9-10-27(36(28)46)22-26-15-18-32(44(3)4)35(24-26)50-38(48)30(42)13-6-8-21-40/h14-19,22-24,28-30H,5-13,20-21,39-42H2,1-4H3
InChIKeyUQQGJKBZAIKJMF-UHFFFAOYSA-N
MW690.89 g/mol
LogP3.58
Rot. Bonds18

About [5-[3-[3-[[3-(2,6-diaminohexanoyloxy)-4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-(dimethylamino)phenyl] 2,6-diaminohexanoate

[5-[3-[3-[[3-(2,6-diaminohexanoyloxy)-4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-(dimethylamino)phenyl] 2,6-diaminohexanoate (PubChem CID 66742188) has the molecular formula C38H54N6O6 and a molecular weight of 690.89 g/mol. Its IUPAC name is [5-[3-[3-[[3-(2,6-diaminohexanoyloxy)-4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-(dimethylamino)phenyl] 2,6-diaminohexanoate.

Molecular Properties

Compound Name[5-[3-[3-[[3-(2,6-diaminohexanoyloxy)-4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-(dimethylamino)phenyl] 2,6-diaminohexanoate
PubChem CID66742188
Molecular FormulaC38H54N6O6
Molecular Weight690.89 g/mol
Exact Mass690.41
IUPAC Name[5-[3-[3-[[3-(2,6-diaminohexanoyloxy)-4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-(dimethylamino)phenyl] 2,6-diaminohexanoate
SMILESCN(C)c1ccc(C=CC(=O)C2CCCC(=Cc3ccc(N(C)C)c(OC(=O)C(N)CCCCN)c3)C2=O)cc1OC(=O)C(N)CCCCN
InChIInChI=1S/C38H54N6O6/c1-43(2)31-17-14-25(23-34(31)49-37(47)29(41)12-5-7-20-39)16-19-33(45)28-11-9-10-27(36(28)46)22-26-15-18-32(44(3)4)35(24-26)50-38(48)30(42)13-6-8-21-40/h14-19,22-24,28-30H,5-13,20-21,39-42H2,1-4H3
InChIKeyUQQGJKBZAIKJMF-UHFFFAOYSA-N
XLogP3.58
TPSA197.30 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.89
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [5-[3-[3-[[3-(2,6-diaminohexanoyloxy)-4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-(dimethylamino)phenyl] 2,6-diaminohexanoate 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

2,2'-{Methylenebis[(2-methoxy-4,1-phenylene)iminomethylylidene]}dicyclohexanone
CID 2840942
2-(diethylamino)ethyl 4-[[(2R)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-(2-methylpropoxy)benzoate
CID 10189524
2-(4-methoxycarbonylphenyl)methoxy-4-methyl-N-methylaniline
CID 18791387
[3-(2-Anilino-3-ethoxy-3-oxopropyl)phenyl] benzoate
CID 23137514
[5-[(E)-3-[(3E)-3-[[3-(2-amino-3-methylbutanoyl)oxy-4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-(dimethylamino)phenyl] 2-amino-3-methylbutanoate
CID 46239036
[5-[(E)-3-[(3E)-3-[[3-(2,6-diaminohexanoyloxy)-4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-(dimethylamino)phenyl] 2,6-diaminohexanoate
CID 46239037
[4-[(E)-3-[(3E)-3-[[4-(dimethylamino)phenyl]methylidene]-2-hydroxycyclohexen-1-yl]-3-oxoprop-1-enyl]phenyl] 2-amino-3-methylbutanoate
CID 46239642
[2-(3-phenylpropanoylamino)phenyl] (2S)-2-aminopropanoate
CID 53907257
Ethyl 4-[7-ethoxy-7-oxo-2-[(2-phenylmethoxyanilino)methyl]heptyl]benzoate
CID 59210572
Ethyl 4-[7-ethoxy-7-oxo-2-[[2-(5-phenylpentoxy)anilino]methyl]heptyl]benzoate
CID 59210828
[4-[3-[3-[[4-(Dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]phenyl] 2,6-diaminohexanoate
CID 66742592
[4-[3-[3-[[4-(Dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]phenyl] 2-amino-3-methylbutanoate
CID 66742696

Frequently Asked Questions

What is the IUPAC name of [5-[3-[3-[[3-(2,6-diaminohexanoyloxy)-4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-(dimethylamino)phenyl] 2,6-diaminohexanoate?
The IUPAC name of [5-[3-[3-[[3-(2,6-diaminohexanoyloxy)-4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-(dimethylamino)phenyl] 2,6-diaminohexanoate (CID 66742188) is [5-[3-[3-[[3-(2,6-diaminohexanoyloxy)-4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-(dimethylamino)phenyl] 2,6-diaminohexanoate.
What is the SMILES notation for [5-[3-[3-[[3-(2,6-diaminohexanoyloxy)-4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-(dimethylamino)phenyl] 2,6-diaminohexanoate?
The canonical SMILES for [5-[3-[3-[[3-(2,6-diaminohexanoyloxy)-4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-(dimethylamino)phenyl] 2,6-diaminohexanoate is CN(C)c1ccc(C=CC(=O)C2CCCC(=Cc3ccc(N(C)C)c(OC(=O)C(N)CCCCN)c3)C2=O)cc1OC(=O)C(N)CCCCN.
What is the InChIKey of [5-[3-[3-[[3-(2,6-diaminohexanoyloxy)-4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-(dimethylamino)phenyl] 2,6-diaminohexanoate?
The InChIKey is UQQGJKBZAIKJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54N6O6/c1-43(2)31-17-14-25(23-34(31)49-37(47)29(41)12-5-7-20-39)16-19-33(45)28-11-9-10-27(36(28)46)22-26-15-18-32(44(3)4)35(24-26)50-38(48)30(42)13-6-8-21-40/h14-19,22-24,28-30H,5-13,20-21,39-42H2,1-4H3.
What are the key properties of [5-[3-[3-[[3-(2,6-diaminohexanoyloxy)-4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-(dimethylamino)phenyl] 2,6-diaminohexanoate?
[5-[3-[3-[[3-(2,6-diaminohexanoyloxy)-4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-(dimethylamino)phenyl] 2,6-diaminohexanoate has a molecular weight of 690.89 g/mol, XLogP of 3.58, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-[3-[[3-(2,6-diaminohexanoyloxy)-4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-(dimethylamino)phenyl] 2,6-diaminohexanoate is sourced from PubChem (CID 66742188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).