2-[2-[(3Z,5E)-6-amino-5-bromo-3-methyl-1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]hexa-3,5-dienyl]phenyl]prop-2-enoic acid

C25H34BrN3O4 — CID 142252074

IUPAC2-[2-[(3Z,5E)-6-amino-5-bromo-3-methyl-1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]hexa-3,5-dienyl]phenyl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1ccccc1C(C/C(C)=C\C(Br)=C/N)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H34BrN3O4/c1-17(14-19(26)16-27)15-22(21-9-7-6-8-20(21)18(2)23(30)31)28-10-12-29(13-11-28)24(32)33-25(3,4)5/h6-9,14,16,22H,2,10-13,15,27H2,1,3-5H3,(H,30,31)/b17-14-,19-16+
InChIKeyJOAWPCRRMAHKRA-WXSLKFDLSA-N
MW520.47 g/mol
LogP4.91
Rot. Bonds7

About 2-[2-[(3Z,5E)-6-amino-5-bromo-3-methyl-1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]hexa-3,5-dienyl]phenyl]prop-2-enoic acid

2-[2-[(3Z,5E)-6-amino-5-bromo-3-methyl-1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]hexa-3,5-dienyl]phenyl]prop-2-enoic acid (PubChem CID 142252074) has the molecular formula C25H34BrN3O4 and a molecular weight of 520.47 g/mol. Its IUPAC name is 2-[2-[(3Z,5E)-6-amino-5-bromo-3-methyl-1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]hexa-3,5-dienyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[2-[(3Z,5E)-6-amino-5-bromo-3-methyl-1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]hexa-3,5-dienyl]phenyl]prop-2-enoic acid
PubChem CID142252074
Molecular FormulaC25H34BrN3O4
Molecular Weight520.47 g/mol
Exact Mass519.17
IUPAC Name2-[2-[(3Z,5E)-6-amino-5-bromo-3-methyl-1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]hexa-3,5-dienyl]phenyl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1ccccc1C(C/C(C)=C\C(Br)=C/N)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H34BrN3O4/c1-17(14-19(26)16-27)15-22(21-9-7-6-8-20(21)18(2)23(30)31)28-10-12-29(13-11-28)24(32)33-25(3,4)5/h6-9,14,16,22H,2,10-13,15,27H2,1,3-5H3,(H,30,31)/b17-14-,19-16+
InChIKeyJOAWPCRRMAHKRA-WXSLKFDLSA-N
XLogP4.91
TPSA96.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.47
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-[(3Z,5E)-6-amino-5-bromo-3-methyl-1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]hexa-3,5-dienyl]phenyl]prop-2-enoic acid with MolForge

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Related Compounds

tert-butyl 4-[(3Z,5Z)-6-amino-1-[2-(1-bromoethenyl)-4-chlorophenyl]-3-methylhexa-3,5-dienyl]piperazine-1-carboxylate
CID 142119678
tert-butyl 4-[2-amino-1-(2-bromophenyl)ethyl]piperazine-1-carboxylate
CID 104933462
tert-butyl 4-[(3Z,5Z)-6-amino-1-[4-chloro-2-(3-methoxyprop-1-en-2-yl)phenyl]-3-methylhexa-3,5-dienyl]piperazine-1-carboxylate
CID 142177485
tert-butyl 4-[(1R)-2-amino-1-phenylethyl]piperazine-1-carboxylate
CID 51623312
tert-butyl 4-(3-hydroxy-1-phenylpropyl)piperazine-1-carboxylate
CID 142661174
tert-butyl 4-[2-acetamido-1-(2-chlorophenyl)ethyl]piperazine-1-carboxylate
CID 58786608
tert-butyl 4-[1-(2-bromophenyl)ethyl]piperazine-1-carboxylate
CID 169409829
tert-butyl 4-[2-(diethylamino)-1-[2-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
CID 58786604
2-(2-fluorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 2762218
tert-butyl 4-[(1S)-2-amino-1-(4-bromophenyl)ethyl]piperazine-1-carboxylate
CID 28703969
tert-butyl 4-(1-oxo-3-phenylpropan-2-yl)piperazine-1-carboxylate
CID 58786686
tert-butyl 4-[2-(dipropylamino)-1-phenylethyl]piperazine-1-carboxylate
CID 58786483

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3Z,5E)-6-amino-5-bromo-3-methyl-1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]hexa-3,5-dienyl]phenyl]prop-2-enoic acid?
The IUPAC name of 2-[2-[(3Z,5E)-6-amino-5-bromo-3-methyl-1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]hexa-3,5-dienyl]phenyl]prop-2-enoic acid (CID 142252074) is 2-[2-[(3Z,5E)-6-amino-5-bromo-3-methyl-1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]hexa-3,5-dienyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 2-[2-[(3Z,5E)-6-amino-5-bromo-3-methyl-1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]hexa-3,5-dienyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 2-[2-[(3Z,5E)-6-amino-5-bromo-3-methyl-1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]hexa-3,5-dienyl]phenyl]prop-2-enoic acid is C=C(C(=O)O)c1ccccc1C(C/C(C)=C\C(Br)=C/N)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 2-[2-[(3Z,5E)-6-amino-5-bromo-3-methyl-1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]hexa-3,5-dienyl]phenyl]prop-2-enoic acid?
The InChIKey is JOAWPCRRMAHKRA-WXSLKFDLSA-N. The full InChI is InChI=1S/C25H34BrN3O4/c1-17(14-19(26)16-27)15-22(21-9-7-6-8-20(21)18(2)23(30)31)28-10-12-29(13-11-28)24(32)33-25(3,4)5/h6-9,14,16,22H,2,10-13,15,27H2,1,3-5H3,(H,30,31)/b17-14-,19-16+.
What are the key properties of 2-[2-[(3Z,5E)-6-amino-5-bromo-3-methyl-1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]hexa-3,5-dienyl]phenyl]prop-2-enoic acid?
2-[2-[(3Z,5E)-6-amino-5-bromo-3-methyl-1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]hexa-3,5-dienyl]phenyl]prop-2-enoic acid has a molecular weight of 520.47 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3Z,5E)-6-amino-5-bromo-3-methyl-1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]hexa-3,5-dienyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 142252074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).