N-[[2-(1-amino-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-4-tert-butylbenzamide

C25H26N4O5 — CID 90261583

IUPACN-[[2-(1-amino-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)NCc2ccc3c(c2)C(=O)N(C2CCC(=O)N(N)C2=O)C3=O)cc1
InChIInChI=1S/C25H26N4O5/c1-25(2,3)16-7-5-15(6-8-16)21(31)27-13-14-4-9-17-18(12-14)23(33)28(22(17)32)19-10-11-20(30)29(26)24(19)34/h4-9,12,19H,10-11,13,26H2,1-3H3,(H,27,31)
InChIKeyPSMMCPRQNFFUCP-UHFFFAOYSA-N
MW462.51 g/mol
LogP1.90
Rot. Bonds4

About N-[[2-(1-amino-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-4-tert-butylbenzamide

N-[[2-(1-amino-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-4-tert-butylbenzamide (PubChem CID 90261583) has the molecular formula C25H26N4O5 and a molecular weight of 462.51 g/mol. Its IUPAC name is N-[[2-(1-amino-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[[2-(1-amino-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-4-tert-butylbenzamide
PubChem CID90261583
Molecular FormulaC25H26N4O5
Molecular Weight462.51 g/mol
Exact Mass462.19
IUPAC NameN-[[2-(1-amino-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)NCc2ccc3c(c2)C(=O)N(C2CCC(=O)N(N)C2=O)C3=O)cc1
InChIInChI=1S/C25H26N4O5/c1-25(2,3)16-7-5-15(6-8-16)21(31)27-13-14-4-9-17-18(12-14)23(33)28(22(17)32)19-10-11-20(30)29(26)24(19)34/h4-9,12,19H,10-11,13,26H2,1-3H3,(H,27,31)
InChIKeyPSMMCPRQNFFUCP-UHFFFAOYSA-N
XLogP1.90
TPSA129.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(1-amino-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-4-tert-butylbenzamide?
The IUPAC name of N-[[2-(1-amino-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-4-tert-butylbenzamide (CID 90261583) is N-[[2-(1-amino-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[[2-(1-amino-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-4-tert-butylbenzamide?
The canonical SMILES for N-[[2-(1-amino-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-4-tert-butylbenzamide is CC(C)(C)c1ccc(C(=O)NCc2ccc3c(c2)C(=O)N(C2CCC(=O)N(N)C2=O)C3=O)cc1.
What is the InChIKey of N-[[2-(1-amino-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-4-tert-butylbenzamide?
The InChIKey is PSMMCPRQNFFUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O5/c1-25(2,3)16-7-5-15(6-8-16)21(31)27-13-14-4-9-17-18(12-14)23(33)28(22(17)32)19-10-11-20(30)29(26)24(19)34/h4-9,12,19H,10-11,13,26H2,1-3H3,(H,27,31).
What are the key properties of N-[[2-(1-amino-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-4-tert-butylbenzamide?
N-[[2-(1-amino-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-4-tert-butylbenzamide has a molecular weight of 462.51 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1-amino-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-4-tert-butylbenzamide is sourced from PubChem (CID 90261583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).