(E)-6-[3-[[(cyclohexylamino)-nitromethyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid

C24H30N4O4 — CID 177497337

IUPAC(E)-6-[3-[[(cyclohexylamino)-nitromethyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
SMILESO=C(O)CCC/C=C(/c1cccnc1)c1cccc(NC(NC2CCCCC2)[N+](=O)[O-])c1
InChIInChI=1S/C24H30N4O4/c29-23(30)14-5-4-13-22(19-9-7-15-25-17-19)18-8-6-12-21(16-18)27-24(28(31)32)26-20-10-2-1-3-11-20/h6-9,12-13,15-17,20,24,26-27H,1-5,10-11,14H2,(H,29,30)/b22-13+
InChIKeyYEGZGRPADRGUCN-LPYMAVHISA-N
MW438.53 g/mol
LogP4.66
Rot. Bonds11

About (E)-6-[3-[[(cyclohexylamino)-nitromethyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid

(E)-6-[3-[[(cyclohexylamino)-nitromethyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid (PubChem CID 177497337) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is (E)-6-[3-[[(cyclohexylamino)-nitromethyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid.

Molecular Properties

Compound Name(E)-6-[3-[[(cyclohexylamino)-nitromethyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
PubChem CID177497337
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC Name(E)-6-[3-[[(cyclohexylamino)-nitromethyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
SMILESO=C(O)CCC/C=C(/c1cccnc1)c1cccc(NC(NC2CCCCC2)[N+](=O)[O-])c1
InChIInChI=1S/C24H30N4O4/c29-23(30)14-5-4-13-22(19-9-7-15-25-17-19)18-8-6-12-21(16-18)27-24(28(31)32)26-20-10-2-1-3-11-20/h6-9,12-13,15-17,20,24,26-27H,1-5,10-11,14H2,(H,29,30)/b22-13+
InChIKeyYEGZGRPADRGUCN-LPYMAVHISA-N
XLogP4.66
TPSA117.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-6-[3-[[(cyclohexylamino)-nitromethyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid 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

6-[3-[(N-cyano-N'-cyclohexylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 85172165
6-[3-(naphthalen-2-ylsulfonylamino)phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 54173583
(Z)-6-[3-(naphthalen-2-ylsulfonylamino)phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 19099614
6-[3-(naphthalen-1-ylsulfonylamino)phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 54239564
(E)-10-phenyl-10-pyridin-3-yldec-9-enoic acid
CID 13417263
(E)-12-phenyl-12-pyridin-3-yldodec-11-enoic acid
CID 13417267
methyl (E)-6-[3-[[(E)-1-methylsulfanyl-2-nitroethenyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoate
CID 10693063
(E)-6-[3-[[N-cyano-N'-(2-methylpropyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 10669026
6-[3-[(N'-cyanocarbamimidoyl)-cyclopentylamino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 173334451
6-[3-[[N-cyano-N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 54513053
6-[3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 54529984
(Z)-6-[4-[(4-methylphenyl)sulfonylamino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 19099582

Frequently Asked Questions

What is the IUPAC name of (E)-6-[3-[[(cyclohexylamino)-nitromethyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The IUPAC name of (E)-6-[3-[[(cyclohexylamino)-nitromethyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid (CID 177497337) is (E)-6-[3-[[(cyclohexylamino)-nitromethyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid.
What is the SMILES notation for (E)-6-[3-[[(cyclohexylamino)-nitromethyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The canonical SMILES for (E)-6-[3-[[(cyclohexylamino)-nitromethyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid is O=C(O)CCC/C=C(/c1cccnc1)c1cccc(NC(NC2CCCCC2)[N+](=O)[O-])c1.
What is the InChIKey of (E)-6-[3-[[(cyclohexylamino)-nitromethyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The InChIKey is YEGZGRPADRGUCN-LPYMAVHISA-N. The full InChI is InChI=1S/C24H30N4O4/c29-23(30)14-5-4-13-22(19-9-7-15-25-17-19)18-8-6-12-21(16-18)27-24(28(31)32)26-20-10-2-1-3-11-20/h6-9,12-13,15-17,20,24,26-27H,1-5,10-11,14H2,(H,29,30)/b22-13+.
What are the key properties of (E)-6-[3-[[(cyclohexylamino)-nitromethyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
(E)-6-[3-[[(cyclohexylamino)-nitromethyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid has a molecular weight of 438.53 g/mol, XLogP of 4.66, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[3-[[(cyclohexylamino)-nitromethyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid is sourced from PubChem (CID 177497337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).