tert-butyl N-[5-bromo-8-(1,3-dioxoisoindol-2-yl)quinolin-6-yl]-N-[(E)-3-chloroprop-2-enyl]carbamate

C25H21BrClN3O4 — CID 87985889

IUPACtert-butyl N-[5-bromo-8-(1,3-dioxoisoindol-2-yl)quinolin-6-yl]-N-[(E)-3-chloroprop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)N(C/C=C/Cl)c1cc(N2C(=O)c3ccccc3C2=O)c2ncccc2c1Br
InChIInChI=1S/C25H21BrClN3O4/c1-25(2,3)34-24(33)29(13-7-11-27)18-14-19(21-17(20(18)26)10-6-12-28-21)30-22(31)15-8-4-5-9-16(15)23(30)32/h4-12,14H,13H2,1-3H3/b11-7+
InChIKeyVVDSEYSSRSPRKY-YRNVUSSQSA-N
MW542.82 g/mol
LogP6.29
Rot. Bonds4

About tert-butyl N-[5-bromo-8-(1,3-dioxoisoindol-2-yl)quinolin-6-yl]-N-[(E)-3-chloroprop-2-enyl]carbamate

tert-butyl N-[5-bromo-8-(1,3-dioxoisoindol-2-yl)quinolin-6-yl]-N-[(E)-3-chloroprop-2-enyl]carbamate (PubChem CID 87985889) has the molecular formula C25H21BrClN3O4 and a molecular weight of 542.82 g/mol. Its IUPAC name is tert-butyl N-[5-bromo-8-(1,3-dioxoisoindol-2-yl)quinolin-6-yl]-N-[(E)-3-chloroprop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-bromo-8-(1,3-dioxoisoindol-2-yl)quinolin-6-yl]-N-[(E)-3-chloroprop-2-enyl]carbamate
PubChem CID87985889
Molecular FormulaC25H21BrClN3O4
Molecular Weight542.82 g/mol
Exact Mass541.04
IUPAC Nametert-butyl N-[5-bromo-8-(1,3-dioxoisoindol-2-yl)quinolin-6-yl]-N-[(E)-3-chloroprop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)N(C/C=C/Cl)c1cc(N2C(=O)c3ccccc3C2=O)c2ncccc2c1Br
InChIInChI=1S/C25H21BrClN3O4/c1-25(2,3)34-24(33)29(13-7-11-27)18-14-19(21-17(20(18)26)10-6-12-28-21)30-22(31)15-8-4-5-9-16(15)23(30)32/h4-12,14H,13H2,1-3H3/b11-7+
InChIKeyVVDSEYSSRSPRKY-YRNVUSSQSA-N
XLogP6.29
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.82
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 N-[5-bromo-8-(1,3-dioxoisoindol-2-yl)quinolin-6-yl]-N-[(E)-3-chloroprop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[5-bromo-8-(1,3-dioxoisoindol-2-yl)quinolin-6-yl]-N-[(E)-3-chloroprop-2-enyl]carbamate (CID 87985889) is tert-butyl N-[5-bromo-8-(1,3-dioxoisoindol-2-yl)quinolin-6-yl]-N-[(E)-3-chloroprop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-bromo-8-(1,3-dioxoisoindol-2-yl)quinolin-6-yl]-N-[(E)-3-chloroprop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[5-bromo-8-(1,3-dioxoisoindol-2-yl)quinolin-6-yl]-N-[(E)-3-chloroprop-2-enyl]carbamate is CC(C)(C)OC(=O)N(C/C=C/Cl)c1cc(N2C(=O)c3ccccc3C2=O)c2ncccc2c1Br.
What is the InChIKey of tert-butyl N-[5-bromo-8-(1,3-dioxoisoindol-2-yl)quinolin-6-yl]-N-[(E)-3-chloroprop-2-enyl]carbamate?
The InChIKey is VVDSEYSSRSPRKY-YRNVUSSQSA-N. The full InChI is InChI=1S/C25H21BrClN3O4/c1-25(2,3)34-24(33)29(13-7-11-27)18-14-19(21-17(20(18)26)10-6-12-28-21)30-22(31)15-8-4-5-9-16(15)23(30)32/h4-12,14H,13H2,1-3H3/b11-7+.
What are the key properties of tert-butyl N-[5-bromo-8-(1,3-dioxoisoindol-2-yl)quinolin-6-yl]-N-[(E)-3-chloroprop-2-enyl]carbamate?
tert-butyl N-[5-bromo-8-(1,3-dioxoisoindol-2-yl)quinolin-6-yl]-N-[(E)-3-chloroprop-2-enyl]carbamate has a molecular weight of 542.82 g/mol, XLogP of 6.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-bromo-8-(1,3-dioxoisoindol-2-yl)quinolin-6-yl]-N-[(E)-3-chloroprop-2-enyl]carbamate is sourced from PubChem (CID 87985889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).