methyl 4-[(Z)-1-(4-fluorophenyl)-1-[[2-[2-(4-methylpiperazin-1-yl)acetyl]-1,3-dihydroisoindol-5-yl]amino]-3-oxoprop-1-en-2-yl]-3-methylbenzoate

C33H35FN4O4 — CID 90209450

IUPACmethyl 4-[(Z)-1-(4-fluorophenyl)-1-[[2-[2-(4-methylpiperazin-1-yl)acetyl]-1,3-dihydroisoindol-5-yl]amino]-3-oxoprop-1-en-2-yl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(/C(C=O)=C(/Nc2ccc3c(c2)CN(C(=O)CN2CCN(C)CC2)C3)c2ccc(F)cc2)c(C)c1
InChIInChI=1S/C33H35FN4O4/c1-22-16-24(33(41)42-3)7-11-29(22)30(21-39)32(23-4-8-27(34)9-5-23)35-28-10-6-25-18-38(19-26(25)17-28)31(40)20-37-14-12-36(2)13-15-37/h4-11,16-17,21,35H,12-15,18-20H2,1-3H3/b32-30+
InChIKeyVJAVKMPLCUXAQY-NHQGMKOOSA-N
MW570.67 g/mol
LogP4.19
Rot. Bonds8

About methyl 4-[(Z)-1-(4-fluorophenyl)-1-[[2-[2-(4-methylpiperazin-1-yl)acetyl]-1,3-dihydroisoindol-5-yl]amino]-3-oxoprop-1-en-2-yl]-3-methylbenzoate

methyl 4-[(Z)-1-(4-fluorophenyl)-1-[[2-[2-(4-methylpiperazin-1-yl)acetyl]-1,3-dihydroisoindol-5-yl]amino]-3-oxoprop-1-en-2-yl]-3-methylbenzoate (PubChem CID 90209450) has the molecular formula C33H35FN4O4 and a molecular weight of 570.67 g/mol. Its IUPAC name is methyl 4-[(Z)-1-(4-fluorophenyl)-1-[[2-[2-(4-methylpiperazin-1-yl)acetyl]-1,3-dihydroisoindol-5-yl]amino]-3-oxoprop-1-en-2-yl]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-1-(4-fluorophenyl)-1-[[2-[2-(4-methylpiperazin-1-yl)acetyl]-1,3-dihydroisoindol-5-yl]amino]-3-oxoprop-1-en-2-yl]-3-methylbenzoate
PubChem CID90209450
Molecular FormulaC33H35FN4O4
Molecular Weight570.67 g/mol
Exact Mass570.26
IUPAC Namemethyl 4-[(Z)-1-(4-fluorophenyl)-1-[[2-[2-(4-methylpiperazin-1-yl)acetyl]-1,3-dihydroisoindol-5-yl]amino]-3-oxoprop-1-en-2-yl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(/C(C=O)=C(/Nc2ccc3c(c2)CN(C(=O)CN2CCN(C)CC2)C3)c2ccc(F)cc2)c(C)c1
InChIInChI=1S/C33H35FN4O4/c1-22-16-24(33(41)42-3)7-11-29(22)30(21-39)32(23-4-8-27(34)9-5-23)35-28-10-6-25-18-38(19-26(25)17-28)31(40)20-37-14-12-36(2)13-15-37/h4-11,16-17,21,35H,12-15,18-20H2,1-3H3/b32-30+
InChIKeyVJAVKMPLCUXAQY-NHQGMKOOSA-N
XLogP4.19
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.67
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze methyl 4-[(Z)-1-(4-fluorophenyl)-1-[[2-[2-(4-methylpiperazin-1-yl)acetyl]-1,3-dihydroisoindol-5-yl]amino]-3-oxoprop-1-en-2-yl]-3-methylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-1-(4-fluorophenyl)-1-[[2-[2-(4-methylpiperazin-1-yl)acetyl]-1,3-dihydroisoindol-5-yl]amino]-3-oxoprop-1-en-2-yl]-3-methylbenzoate?
The IUPAC name of methyl 4-[(Z)-1-(4-fluorophenyl)-1-[[2-[2-(4-methylpiperazin-1-yl)acetyl]-1,3-dihydroisoindol-5-yl]amino]-3-oxoprop-1-en-2-yl]-3-methylbenzoate (CID 90209450) is methyl 4-[(Z)-1-(4-fluorophenyl)-1-[[2-[2-(4-methylpiperazin-1-yl)acetyl]-1,3-dihydroisoindol-5-yl]amino]-3-oxoprop-1-en-2-yl]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[(Z)-1-(4-fluorophenyl)-1-[[2-[2-(4-methylpiperazin-1-yl)acetyl]-1,3-dihydroisoindol-5-yl]amino]-3-oxoprop-1-en-2-yl]-3-methylbenzoate?
The canonical SMILES for methyl 4-[(Z)-1-(4-fluorophenyl)-1-[[2-[2-(4-methylpiperazin-1-yl)acetyl]-1,3-dihydroisoindol-5-yl]amino]-3-oxoprop-1-en-2-yl]-3-methylbenzoate is COC(=O)c1ccc(/C(C=O)=C(/Nc2ccc3c(c2)CN(C(=O)CN2CCN(C)CC2)C3)c2ccc(F)cc2)c(C)c1.
What is the InChIKey of methyl 4-[(Z)-1-(4-fluorophenyl)-1-[[2-[2-(4-methylpiperazin-1-yl)acetyl]-1,3-dihydroisoindol-5-yl]amino]-3-oxoprop-1-en-2-yl]-3-methylbenzoate?
The InChIKey is VJAVKMPLCUXAQY-NHQGMKOOSA-N. The full InChI is InChI=1S/C33H35FN4O4/c1-22-16-24(33(41)42-3)7-11-29(22)30(21-39)32(23-4-8-27(34)9-5-23)35-28-10-6-25-18-38(19-26(25)17-28)31(40)20-37-14-12-36(2)13-15-37/h4-11,16-17,21,35H,12-15,18-20H2,1-3H3/b32-30+.
What are the key properties of methyl 4-[(Z)-1-(4-fluorophenyl)-1-[[2-[2-(4-methylpiperazin-1-yl)acetyl]-1,3-dihydroisoindol-5-yl]amino]-3-oxoprop-1-en-2-yl]-3-methylbenzoate?
methyl 4-[(Z)-1-(4-fluorophenyl)-1-[[2-[2-(4-methylpiperazin-1-yl)acetyl]-1,3-dihydroisoindol-5-yl]amino]-3-oxoprop-1-en-2-yl]-3-methylbenzoate has a molecular weight of 570.67 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-1-(4-fluorophenyl)-1-[[2-[2-(4-methylpiperazin-1-yl)acetyl]-1,3-dihydroisoindol-5-yl]amino]-3-oxoprop-1-en-2-yl]-3-methylbenzoate is sourced from PubChem (CID 90209450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).