N-benzyl-2-[2-(1-benzylpiperidin-4-yl)ethyl]-1,3-dioxoisoindole-5-carboxamide

C30H31N3O3 — CID 10412944

IUPACN-benzyl-2-[2-(1-benzylpiperidin-4-yl)ethyl]-1,3-dioxoisoindole-5-carboxamide
SMILESO=C(NCc1ccccc1)c1ccc2c(c1)C(=O)N(CCC1CCN(Cc3ccccc3)CC1)C2=O
InChIInChI=1S/C30H31N3O3/c34-28(31-20-23-7-3-1-4-8-23)25-11-12-26-27(19-25)30(36)33(29(26)35)18-15-22-13-16-32(17-14-22)21-24-9-5-2-6-10-24/h1-12,19,22H,13-18,20-21H2,(H,31,34)
InChIKeyQGAPVVCNCHLBSF-UHFFFAOYSA-N
MW481.60 g/mol
LogP4.51
Rot. Bonds8

About N-benzyl-2-[2-(1-benzylpiperidin-4-yl)ethyl]-1,3-dioxoisoindole-5-carboxamide

N-benzyl-2-[2-(1-benzylpiperidin-4-yl)ethyl]-1,3-dioxoisoindole-5-carboxamide (PubChem CID 10412944) has the molecular formula C30H31N3O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is N-benzyl-2-[2-(1-benzylpiperidin-4-yl)ethyl]-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[2-(1-benzylpiperidin-4-yl)ethyl]-1,3-dioxoisoindole-5-carboxamide
PubChem CID10412944
Molecular FormulaC30H31N3O3
Molecular Weight481.60 g/mol
Exact Mass481.24
IUPAC NameN-benzyl-2-[2-(1-benzylpiperidin-4-yl)ethyl]-1,3-dioxoisoindole-5-carboxamide
SMILESO=C(NCc1ccccc1)c1ccc2c(c1)C(=O)N(CCC1CCN(Cc3ccccc3)CC1)C2=O
InChIInChI=1S/C30H31N3O3/c34-28(31-20-23-7-3-1-4-8-23)25-11-12-26-27(19-25)30(36)33(29(26)35)18-15-22-13-16-32(17-14-22)21-24-9-5-2-6-10-24/h1-12,19,22H,13-18,20-21H2,(H,31,34)
InChIKeyQGAPVVCNCHLBSF-UHFFFAOYSA-N
XLogP4.51
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[2-(1-benzylpiperidin-4-yl)ethyl]-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of N-benzyl-2-[2-(1-benzylpiperidin-4-yl)ethyl]-1,3-dioxoisoindole-5-carboxamide (CID 10412944) is N-benzyl-2-[2-(1-benzylpiperidin-4-yl)ethyl]-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for N-benzyl-2-[2-(1-benzylpiperidin-4-yl)ethyl]-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for N-benzyl-2-[2-(1-benzylpiperidin-4-yl)ethyl]-1,3-dioxoisoindole-5-carboxamide is O=C(NCc1ccccc1)c1ccc2c(c1)C(=O)N(CCC1CCN(Cc3ccccc3)CC1)C2=O.
What is the InChIKey of N-benzyl-2-[2-(1-benzylpiperidin-4-yl)ethyl]-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is QGAPVVCNCHLBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O3/c34-28(31-20-23-7-3-1-4-8-23)25-11-12-26-27(19-25)30(36)33(29(26)35)18-15-22-13-16-32(17-14-22)21-24-9-5-2-6-10-24/h1-12,19,22H,13-18,20-21H2,(H,31,34).
What are the key properties of N-benzyl-2-[2-(1-benzylpiperidin-4-yl)ethyl]-1,3-dioxoisoindole-5-carboxamide?
N-benzyl-2-[2-(1-benzylpiperidin-4-yl)ethyl]-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 481.60 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[2-(1-benzylpiperidin-4-yl)ethyl]-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 10412944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).