[4-[[4-benzyl-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]phenyl] 3,3-dimethylbutaneperoxoate

C42H45N3O4 — CID 90789591

IUPAC[4-[[4-benzyl-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]phenyl] 3,3-dimethylbutaneperoxoate
SMILESCc1cc(C(=O)N2CCN(Cc3ccccc3)CC2Cc2ccc(OOC(=O)CC(C)(C)C)cc2)c(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C42H45N3O4/c1-31-26-38(40(34-16-10-6-11-17-34)45(31)35-18-12-7-13-19-35)41(47)44-25-24-43(29-33-14-8-5-9-15-33)30-36(44)27-32-20-22-37(23-21-32)48-49-39(46)28-42(2,3)4/h5-23,26,36H,24-25,27-30H2,1-4H3
InChIKeyNIFCVSFDQLBASO-UHFFFAOYSA-N
MW655.84 g/mol
LogP8.30
Rot. Bonds10

About [4-[[4-benzyl-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]phenyl] 3,3-dimethylbutaneperoxoate

[4-[[4-benzyl-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]phenyl] 3,3-dimethylbutaneperoxoate (PubChem CID 90789591) has the molecular formula C42H45N3O4 and a molecular weight of 655.84 g/mol. Its IUPAC name is [4-[[4-benzyl-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]phenyl] 3,3-dimethylbutaneperoxoate.

Molecular Properties

Compound Name[4-[[4-benzyl-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]phenyl] 3,3-dimethylbutaneperoxoate
PubChem CID90789591
Molecular FormulaC42H45N3O4
Molecular Weight655.84 g/mol
Exact Mass655.34
IUPAC Name[4-[[4-benzyl-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]phenyl] 3,3-dimethylbutaneperoxoate
SMILESCc1cc(C(=O)N2CCN(Cc3ccccc3)CC2Cc2ccc(OOC(=O)CC(C)(C)C)cc2)c(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C42H45N3O4/c1-31-26-38(40(34-16-10-6-11-17-34)45(31)35-18-12-7-13-19-35)41(47)44-25-24-43(29-33-14-8-5-9-15-33)30-36(44)27-32-20-22-37(23-21-32)48-49-39(46)28-42(2,3)4/h5-23,26,36H,24-25,27-30H2,1-4H3
InChIKeyNIFCVSFDQLBASO-UHFFFAOYSA-N
XLogP8.30
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.84
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-benzyl-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]phenyl] 3,3-dimethylbutaneperoxoate?
The IUPAC name of [4-[[4-benzyl-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]phenyl] 3,3-dimethylbutaneperoxoate (CID 90789591) is [4-[[4-benzyl-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]phenyl] 3,3-dimethylbutaneperoxoate.
What is the SMILES notation for [4-[[4-benzyl-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]phenyl] 3,3-dimethylbutaneperoxoate?
The canonical SMILES for [4-[[4-benzyl-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]phenyl] 3,3-dimethylbutaneperoxoate is Cc1cc(C(=O)N2CCN(Cc3ccccc3)CC2Cc2ccc(OOC(=O)CC(C)(C)C)cc2)c(-c2ccccc2)n1-c1ccccc1.
What is the InChIKey of [4-[[4-benzyl-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]phenyl] 3,3-dimethylbutaneperoxoate?
The InChIKey is NIFCVSFDQLBASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45N3O4/c1-31-26-38(40(34-16-10-6-11-17-34)45(31)35-18-12-7-13-19-35)41(47)44-25-24-43(29-33-14-8-5-9-15-33)30-36(44)27-32-20-22-37(23-21-32)48-49-39(46)28-42(2,3)4/h5-23,26,36H,24-25,27-30H2,1-4H3.
What are the key properties of [4-[[4-benzyl-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]phenyl] 3,3-dimethylbutaneperoxoate?
[4-[[4-benzyl-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]phenyl] 3,3-dimethylbutaneperoxoate has a molecular weight of 655.84 g/mol, XLogP of 8.30, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-benzyl-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]phenyl] 3,3-dimethylbutaneperoxoate is sourced from PubChem (CID 90789591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).