bis[3-[3-(1-methylpyrrol-2-yl)-3-phenylpyrrolidin-1-yl]propyl] (E)-but-2-enedioate

C40H48N4O4 — CID 70276390

IUPACbis[3-[3-(1-methylpyrrol-2-yl)-3-phenylpyrrolidin-1-yl]propyl] (E)-but-2-enedioate
SMILESCn1cccc1C1(c2ccccc2)CCN(CCCOC(=O)/C=C/C(=O)OCCCN2CCC(c3ccccc3)(c3cccn3C)C2)C1
InChIInChI=1S/C40H48N4O4/c1-41-23-9-17-35(41)39(33-13-5-3-6-14-33)21-27-43(31-39)25-11-29-47-37(45)19-20-38(46)48-30-12-26-44-28-22-40(32-44,34-15-7-4-8-16-34)36-18-10-24-42(36)2/h3-10,13-20,23-24H,11-12,21-22,25-32H2,1-2H3/b20-19+
InChIKeyLFLFFRYIUHLGQU-FMQUCBEESA-N
MW648.85 g/mol
LogP5.47
Rot. Bonds14

About bis[3-[3-(1-methylpyrrol-2-yl)-3-phenylpyrrolidin-1-yl]propyl] (E)-but-2-enedioate

bis[3-[3-(1-methylpyrrol-2-yl)-3-phenylpyrrolidin-1-yl]propyl] (E)-but-2-enedioate (PubChem CID 70276390) has the molecular formula C40H48N4O4 and a molecular weight of 648.85 g/mol. Its IUPAC name is bis[3-[3-(1-methylpyrrol-2-yl)-3-phenylpyrrolidin-1-yl]propyl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[3-[3-(1-methylpyrrol-2-yl)-3-phenylpyrrolidin-1-yl]propyl] (E)-but-2-enedioate
PubChem CID70276390
Molecular FormulaC40H48N4O4
Molecular Weight648.85 g/mol
Exact Mass648.37
IUPAC Namebis[3-[3-(1-methylpyrrol-2-yl)-3-phenylpyrrolidin-1-yl]propyl] (E)-but-2-enedioate
SMILESCn1cccc1C1(c2ccccc2)CCN(CCCOC(=O)/C=C/C(=O)OCCCN2CCC(c3ccccc3)(c3cccn3C)C2)C1
InChIInChI=1S/C40H48N4O4/c1-41-23-9-17-35(41)39(33-13-5-3-6-14-33)21-27-43(31-39)25-11-29-47-37(45)19-20-38(46)48-30-12-26-44-28-22-40(32-44,34-15-7-4-8-16-34)36-18-10-24-42(36)2/h3-10,13-20,23-24H,11-12,21-22,25-32H2,1-2H3/b20-19+
InChIKeyLFLFFRYIUHLGQU-FMQUCBEESA-N
XLogP5.47
TPSA68.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.85
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[3-[3-(1-methylpyrrol-2-yl)-3-phenylpyrrolidin-1-yl]propyl] (E)-but-2-enedioate?
The IUPAC name of bis[3-[3-(1-methylpyrrol-2-yl)-3-phenylpyrrolidin-1-yl]propyl] (E)-but-2-enedioate (CID 70276390) is bis[3-[3-(1-methylpyrrol-2-yl)-3-phenylpyrrolidin-1-yl]propyl] (E)-but-2-enedioate.
What is the SMILES notation for bis[3-[3-(1-methylpyrrol-2-yl)-3-phenylpyrrolidin-1-yl]propyl] (E)-but-2-enedioate?
The canonical SMILES for bis[3-[3-(1-methylpyrrol-2-yl)-3-phenylpyrrolidin-1-yl]propyl] (E)-but-2-enedioate is Cn1cccc1C1(c2ccccc2)CCN(CCCOC(=O)/C=C/C(=O)OCCCN2CCC(c3ccccc3)(c3cccn3C)C2)C1.
What is the InChIKey of bis[3-[3-(1-methylpyrrol-2-yl)-3-phenylpyrrolidin-1-yl]propyl] (E)-but-2-enedioate?
The InChIKey is LFLFFRYIUHLGQU-FMQUCBEESA-N. The full InChI is InChI=1S/C40H48N4O4/c1-41-23-9-17-35(41)39(33-13-5-3-6-14-33)21-27-43(31-39)25-11-29-47-37(45)19-20-38(46)48-30-12-26-44-28-22-40(32-44,34-15-7-4-8-16-34)36-18-10-24-42(36)2/h3-10,13-20,23-24H,11-12,21-22,25-32H2,1-2H3/b20-19+.
What are the key properties of bis[3-[3-(1-methylpyrrol-2-yl)-3-phenylpyrrolidin-1-yl]propyl] (E)-but-2-enedioate?
bis[3-[3-(1-methylpyrrol-2-yl)-3-phenylpyrrolidin-1-yl]propyl] (E)-but-2-enedioate has a molecular weight of 648.85 g/mol, XLogP of 5.47, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-[3-(1-methylpyrrol-2-yl)-3-phenylpyrrolidin-1-yl]propyl] (E)-but-2-enedioate is sourced from PubChem (CID 70276390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).