methyl 3-formamido-4-[(E)-1-[3-methyl-4-[methyl-[2-(4-methylpiperazin-1-yl)ethoxy]carbamoyl]anilino]-1-phenylprop-1-en-2-yl]benzoate

C34H41N5O5 — CID 129307380

IUPACmethyl 3-formamido-4-[(E)-1-[3-methyl-4-[methyl-[2-(4-methylpiperazin-1-yl)ethoxy]carbamoyl]anilino]-1-phenylprop-1-en-2-yl]benzoate
SMILESCOC(=O)c1ccc(/C(C)=C(/Nc2ccc(C(=O)N(C)OCCN3CCN(C)CC3)c(C)c2)c2ccccc2)c(NC=O)c1
InChIInChI=1S/C34H41N5O5/c1-24-21-28(12-14-29(24)33(41)38(4)44-20-19-39-17-15-37(3)16-18-39)36-32(26-9-7-6-8-10-26)25(2)30-13-11-27(34(42)43-5)22-31(30)35-23-40/h6-14,21-23,36H,15-20H2,1-5H3,(H,35,40)/b32-25+
InChIKeyNFSAXRLOYWJOHW-WGPBWIAQSA-N
MW599.73 g/mol
LogP4.60
Rot. Bonds12

About methyl 3-formamido-4-[(E)-1-[3-methyl-4-[methyl-[2-(4-methylpiperazin-1-yl)ethoxy]carbamoyl]anilino]-1-phenylprop-1-en-2-yl]benzoate

methyl 3-formamido-4-[(E)-1-[3-methyl-4-[methyl-[2-(4-methylpiperazin-1-yl)ethoxy]carbamoyl]anilino]-1-phenylprop-1-en-2-yl]benzoate (PubChem CID 129307380) has the molecular formula C34H41N5O5 and a molecular weight of 599.73 g/mol. Its IUPAC name is methyl 3-formamido-4-[(E)-1-[3-methyl-4-[methyl-[2-(4-methylpiperazin-1-yl)ethoxy]carbamoyl]anilino]-1-phenylprop-1-en-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-formamido-4-[(E)-1-[3-methyl-4-[methyl-[2-(4-methylpiperazin-1-yl)ethoxy]carbamoyl]anilino]-1-phenylprop-1-en-2-yl]benzoate
PubChem CID129307380
Molecular FormulaC34H41N5O5
Molecular Weight599.73 g/mol
Exact Mass599.31
IUPAC Namemethyl 3-formamido-4-[(E)-1-[3-methyl-4-[methyl-[2-(4-methylpiperazin-1-yl)ethoxy]carbamoyl]anilino]-1-phenylprop-1-en-2-yl]benzoate
SMILESCOC(=O)c1ccc(/C(C)=C(/Nc2ccc(C(=O)N(C)OCCN3CCN(C)CC3)c(C)c2)c2ccccc2)c(NC=O)c1
InChIInChI=1S/C34H41N5O5/c1-24-21-28(12-14-29(24)33(41)38(4)44-20-19-39-17-15-37(3)16-18-39)36-32(26-9-7-6-8-10-26)25(2)30-13-11-27(34(42)43-5)22-31(30)35-23-40/h6-14,21-23,36H,15-20H2,1-5H3,(H,35,40)/b32-25+
InChIKeyNFSAXRLOYWJOHW-WGPBWIAQSA-N
XLogP4.60
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.73
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-formamido-4-[(E)-1-[3-methyl-4-[methyl-[2-(4-methylpiperazin-1-yl)ethoxy]carbamoyl]anilino]-1-phenylprop-1-en-2-yl]benzoate?
The IUPAC name of methyl 3-formamido-4-[(E)-1-[3-methyl-4-[methyl-[2-(4-methylpiperazin-1-yl)ethoxy]carbamoyl]anilino]-1-phenylprop-1-en-2-yl]benzoate (CID 129307380) is methyl 3-formamido-4-[(E)-1-[3-methyl-4-[methyl-[2-(4-methylpiperazin-1-yl)ethoxy]carbamoyl]anilino]-1-phenylprop-1-en-2-yl]benzoate.
What is the SMILES notation for methyl 3-formamido-4-[(E)-1-[3-methyl-4-[methyl-[2-(4-methylpiperazin-1-yl)ethoxy]carbamoyl]anilino]-1-phenylprop-1-en-2-yl]benzoate?
The canonical SMILES for methyl 3-formamido-4-[(E)-1-[3-methyl-4-[methyl-[2-(4-methylpiperazin-1-yl)ethoxy]carbamoyl]anilino]-1-phenylprop-1-en-2-yl]benzoate is COC(=O)c1ccc(/C(C)=C(/Nc2ccc(C(=O)N(C)OCCN3CCN(C)CC3)c(C)c2)c2ccccc2)c(NC=O)c1.
What is the InChIKey of methyl 3-formamido-4-[(E)-1-[3-methyl-4-[methyl-[2-(4-methylpiperazin-1-yl)ethoxy]carbamoyl]anilino]-1-phenylprop-1-en-2-yl]benzoate?
The InChIKey is NFSAXRLOYWJOHW-WGPBWIAQSA-N. The full InChI is InChI=1S/C34H41N5O5/c1-24-21-28(12-14-29(24)33(41)38(4)44-20-19-39-17-15-37(3)16-18-39)36-32(26-9-7-6-8-10-26)25(2)30-13-11-27(34(42)43-5)22-31(30)35-23-40/h6-14,21-23,36H,15-20H2,1-5H3,(H,35,40)/b32-25+.
What are the key properties of methyl 3-formamido-4-[(E)-1-[3-methyl-4-[methyl-[2-(4-methylpiperazin-1-yl)ethoxy]carbamoyl]anilino]-1-phenylprop-1-en-2-yl]benzoate?
methyl 3-formamido-4-[(E)-1-[3-methyl-4-[methyl-[2-(4-methylpiperazin-1-yl)ethoxy]carbamoyl]anilino]-1-phenylprop-1-en-2-yl]benzoate has a molecular weight of 599.73 g/mol, XLogP of 4.60, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-formamido-4-[(E)-1-[3-methyl-4-[methyl-[2-(4-methylpiperazin-1-yl)ethoxy]carbamoyl]anilino]-1-phenylprop-1-en-2-yl]benzoate is sourced from PubChem (CID 129307380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).