tert-butyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-isoquinolin-4-ylamino]acetate

C25H23N3O5 — CID 15670891

IUPACtert-butyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-isoquinolin-4-ylamino]acetate
SMILESCC(C)(C)OC(=O)CN(C(=O)CN1C(=O)c2ccccc2C1=O)c1cncc2ccccc12
InChIInChI=1S/C25H23N3O5/c1-25(2,3)33-22(30)15-27(20-13-26-12-16-8-4-5-9-17(16)20)21(29)14-28-23(31)18-10-6-7-11-19(18)24(28)32/h4-13H,14-15H2,1-3H3
InChIKeyAYSVPMPPMSPNHI-UHFFFAOYSA-N
MW445.48 g/mol
LogP3.21
Rot. Bonds5

About tert-butyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-isoquinolin-4-ylamino]acetate

tert-butyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-isoquinolin-4-ylamino]acetate (PubChem CID 15670891) has the molecular formula C25H23N3O5 and a molecular weight of 445.48 g/mol. Its IUPAC name is tert-butyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-isoquinolin-4-ylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-isoquinolin-4-ylamino]acetate
PubChem CID15670891
Molecular FormulaC25H23N3O5
Molecular Weight445.48 g/mol
Exact Mass445.16
IUPAC Nametert-butyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-isoquinolin-4-ylamino]acetate
SMILESCC(C)(C)OC(=O)CN(C(=O)CN1C(=O)c2ccccc2C1=O)c1cncc2ccccc12
InChIInChI=1S/C25H23N3O5/c1-25(2,3)33-22(30)15-27(20-13-26-12-16-8-4-5-9-17(16)20)21(29)14-28-23(31)18-10-6-7-11-19(18)24(28)32/h4-13H,14-15H2,1-3H3
InChIKeyAYSVPMPPMSPNHI-UHFFFAOYSA-N
XLogP3.21
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-isoquinolin-4-ylamino]acetate?
The IUPAC name of tert-butyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-isoquinolin-4-ylamino]acetate (CID 15670891) is tert-butyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-isoquinolin-4-ylamino]acetate.
What is the SMILES notation for tert-butyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-isoquinolin-4-ylamino]acetate?
The canonical SMILES for tert-butyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-isoquinolin-4-ylamino]acetate is CC(C)(C)OC(=O)CN(C(=O)CN1C(=O)c2ccccc2C1=O)c1cncc2ccccc12.
What is the InChIKey of tert-butyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-isoquinolin-4-ylamino]acetate?
The InChIKey is AYSVPMPPMSPNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O5/c1-25(2,3)33-22(30)15-27(20-13-26-12-16-8-4-5-9-17(16)20)21(29)14-28-23(31)18-10-6-7-11-19(18)24(28)32/h4-13H,14-15H2,1-3H3.
What are the key properties of tert-butyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-isoquinolin-4-ylamino]acetate?
tert-butyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-isoquinolin-4-ylamino]acetate has a molecular weight of 445.48 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-isoquinolin-4-ylamino]acetate is sourced from PubChem (CID 15670891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).