6-[3-[methyl(3-phenylprop-2-ynoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid

C27H24N2O3 — CID 54468032

IUPAC6-[3-[methyl(3-phenylprop-2-ynoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
SMILESCN(C(=O)C#Cc1ccccc1)c1cccc(C(=CCCCC(=O)O)c2cccnc2)c1
InChIInChI=1S/C27H24N2O3/c1-29(26(30)17-16-21-9-3-2-4-10-21)24-13-7-11-22(19-24)25(14-5-6-15-27(31)32)23-12-8-18-28-20-23/h2-4,7-14,18-20H,5-6,15H2,1H3,(H,31,32)
InChIKeyXGIKIJYVLVWKNM-UHFFFAOYSA-N
MW424.50 g/mol
LogP4.78
Rot. Bonds7

About 6-[3-[methyl(3-phenylprop-2-ynoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid

6-[3-[methyl(3-phenylprop-2-ynoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid (PubChem CID 54468032) has the molecular formula C27H24N2O3 and a molecular weight of 424.50 g/mol. Its IUPAC name is 6-[3-[methyl(3-phenylprop-2-ynoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid.

Molecular Properties

Compound Name6-[3-[methyl(3-phenylprop-2-ynoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
PubChem CID54468032
Molecular FormulaC27H24N2O3
Molecular Weight424.50 g/mol
Exact Mass424.18
IUPAC Name6-[3-[methyl(3-phenylprop-2-ynoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
SMILESCN(C(=O)C#Cc1ccccc1)c1cccc(C(=CCCCC(=O)O)c2cccnc2)c1
InChIInChI=1S/C27H24N2O3/c1-29(26(30)17-16-21-9-3-2-4-10-21)24-13-7-11-22(19-24)25(14-5-6-15-27(31)32)23-12-8-18-28-20-23/h2-4,7-14,18-20H,5-6,15H2,1H3,(H,31,32)
InChIKeyXGIKIJYVLVWKNM-UHFFFAOYSA-N
XLogP4.78
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[3-[3-(2-chlorophenyl)propanoyl-methylamino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 54154807
(E)-10-phenyl-10-pyridin-3-yldec-9-enoic acid
CID 13417263
(E)-12-phenyl-12-pyridin-3-yldodec-11-enoic acid
CID 13417267
6-[3-[(N'-cyanocarbamimidoyl)-(2-methylpropyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 173334458
6-[3-[(N'-cyanocarbamimidoyl)-(2,2-dimethylpropyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 173334434
6-[3-[2-methylpropyl-(N'-sulfamoylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 67746099
6-[3-[(N'-cyanocarbamimidoyl)-cyclopentylamino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 173334451
6-[3-(naphthalen-1-ylsulfonylamino)phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 54239564
(E)-7-(2-bromophenyl)-7-pyridin-3-ylhept-6-enoic acid
CID 13417273
(E)-6-[3-[[N-cyano-N'-(2-methylpropyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 10669026
(E)-7-phenyl-7-pyridin-3-ylhept-6-enamide
CID 13417329
(Z)-6-[3-(naphthalen-2-ylsulfonylamino)phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 19099614

Frequently Asked Questions

What is the IUPAC name of 6-[3-[methyl(3-phenylprop-2-ynoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The IUPAC name of 6-[3-[methyl(3-phenylprop-2-ynoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid (CID 54468032) is 6-[3-[methyl(3-phenylprop-2-ynoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid.
What is the SMILES notation for 6-[3-[methyl(3-phenylprop-2-ynoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The canonical SMILES for 6-[3-[methyl(3-phenylprop-2-ynoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid is CN(C(=O)C#Cc1ccccc1)c1cccc(C(=CCCCC(=O)O)c2cccnc2)c1.
What is the InChIKey of 6-[3-[methyl(3-phenylprop-2-ynoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The InChIKey is XGIKIJYVLVWKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O3/c1-29(26(30)17-16-21-9-3-2-4-10-21)24-13-7-11-22(19-24)25(14-5-6-15-27(31)32)23-12-8-18-28-20-23/h2-4,7-14,18-20H,5-6,15H2,1H3,(H,31,32).
What are the key properties of 6-[3-[methyl(3-phenylprop-2-ynoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
6-[3-[methyl(3-phenylprop-2-ynoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid has a molecular weight of 424.50 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[methyl(3-phenylprop-2-ynoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid is sourced from PubChem (CID 54468032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).