1-[7-(dibenzylamino)-7-oxoheptyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide

C41H45N3O2 — CID 67841180

IUPAC1-[7-(dibenzylamino)-7-oxoheptyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
SMILESCC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)cn1CCCCCCC(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C41H45N3O2/c1-32(2)40-39(41(46)42-36-25-15-8-16-26-36)37(35-23-13-7-14-24-35)31-43(40)28-18-4-3-17-27-38(45)44(29-33-19-9-5-10-20-33)30-34-21-11-6-12-22-34/h5-16,19-26,31-32H,3-4,17-18,27-30H2,1-2H3,(H,42,46)
InChIKeyVTKXIMZCUYUNMB-UHFFFAOYSA-N
MW611.83 g/mol
LogP9.71
Rot. Bonds15

About 1-[7-(dibenzylamino)-7-oxoheptyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide

1-[7-(dibenzylamino)-7-oxoheptyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide (PubChem CID 67841180) has the molecular formula C41H45N3O2 and a molecular weight of 611.83 g/mol. Its IUPAC name is 1-[7-(dibenzylamino)-7-oxoheptyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-[7-(dibenzylamino)-7-oxoheptyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
PubChem CID67841180
Molecular FormulaC41H45N3O2
Molecular Weight611.83 g/mol
Exact Mass611.35
IUPAC Name1-[7-(dibenzylamino)-7-oxoheptyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
SMILESCC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)cn1CCCCCCC(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C41H45N3O2/c1-32(2)40-39(41(46)42-36-25-15-8-16-26-36)37(35-23-13-7-14-24-35)31-43(40)28-18-4-3-17-27-38(45)44(29-33-19-9-5-10-20-33)30-34-21-11-6-12-22-34/h5-16,19-26,31-32H,3-4,17-18,27-30H2,1-2H3,(H,42,46)
InChIKeyVTKXIMZCUYUNMB-UHFFFAOYSA-N
XLogP9.71
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.83
LogP ≤ 59.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(dibenzylamino)-7-oxoheptyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide?
The IUPAC name of 1-[7-(dibenzylamino)-7-oxoheptyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide (CID 67841180) is 1-[7-(dibenzylamino)-7-oxoheptyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide.
What is the SMILES notation for 1-[7-(dibenzylamino)-7-oxoheptyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide?
The canonical SMILES for 1-[7-(dibenzylamino)-7-oxoheptyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide is CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)cn1CCCCCCC(=O)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 1-[7-(dibenzylamino)-7-oxoheptyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide?
The InChIKey is VTKXIMZCUYUNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45N3O2/c1-32(2)40-39(41(46)42-36-25-15-8-16-26-36)37(35-23-13-7-14-24-35)31-43(40)28-18-4-3-17-27-38(45)44(29-33-19-9-5-10-20-33)30-34-21-11-6-12-22-34/h5-16,19-26,31-32H,3-4,17-18,27-30H2,1-2H3,(H,42,46).
What are the key properties of 1-[7-(dibenzylamino)-7-oxoheptyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide?
1-[7-(dibenzylamino)-7-oxoheptyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide has a molecular weight of 611.83 g/mol, XLogP of 9.71, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(dibenzylamino)-7-oxoheptyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide is sourced from PubChem (CID 67841180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).