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

C25H21BrClN3O4 — CID 91523305

IUPACtert-butyl N-[5-bromo-8-(1,3-dioxoisoindol-2-yl)quinolin-6-yl]-N-(3-chloroprop-2-enyl)carbamate
SMILESCC(C)(C)OC(=O)N(CC=CCl)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
InChIKeyVVDSEYSSRSPRKY-UHFFFAOYSA-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-(3-chloroprop-2-enyl)carbamate

tert-butyl N-[5-bromo-8-(1,3-dioxoisoindol-2-yl)quinolin-6-yl]-N-(3-chloroprop-2-enyl)carbamate (PubChem CID 91523305) 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-(3-chloroprop-2-enyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-bromo-8-(1,3-dioxoisoindol-2-yl)quinolin-6-yl]-N-(3-chloroprop-2-enyl)carbamate
PubChem CID91523305
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-(3-chloroprop-2-enyl)carbamate
SMILESCC(C)(C)OC(=O)N(CC=CCl)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
InChIKeyVVDSEYSSRSPRKY-UHFFFAOYSA-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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Related Compounds

2-(5-Bromoquinolin-8-yl)isoindole-1,3-dione
CID 1331959
N-(5-bromoquinolin-8-yl)-6-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)hexanamide
CID 3940679
2-(5-Bromo(8-quinolyl))-4-nitrobenzo[c]azoline-1,3-dione
CID 1281102
Tert-butyl 1-(chloromethyl)-5-(1,3-dioxoisoindol-2-yl)-1,2-dihydropyrrolo[3,2-f]quinoline-3-carboxylate
CID 22053397
tert-butyl N-[5-bromo-8-(1,3-dioxoisoindol-2-yl)quinolin-6-yl]carbamate
CID 69592200
tert-butyl N-[5-bromo-8-(1,3-dioxoisoindol-2-yl)quinolin-6-yl]-N-[(E)-3-chloroprop-2-enyl]carbamate
CID 87985889
tert-butyl N-[5-bromo-8-(1,3-dioxoisoindol-2-yl)quinolin-6-yl]-N-[(Z)-3-chloroprop-2-enyl]carbamate
CID 140485346
tert-butyl 4-bromo-5-[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]indole-1-carboxylate
CID 171853507
Tert-butyl 5-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromoindole-1-carboxylate
CID 71819391
2-(5-Bromoquinoxalin-6-yl)isoindole-1,3-dione
CID 130690018
2-(3-Bromoquinolin-8-yl)isoindole-1,3-dione
CID 130744612
2-(5-Bromoquinolin-8-yl)-3-methyleneisoindolin-1-one
CID 168436176

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-bromo-8-(1,3-dioxoisoindol-2-yl)quinolin-6-yl]-N-(3-chloroprop-2-enyl)carbamate?
The IUPAC name of tert-butyl N-[5-bromo-8-(1,3-dioxoisoindol-2-yl)quinolin-6-yl]-N-(3-chloroprop-2-enyl)carbamate (CID 91523305) is tert-butyl N-[5-bromo-8-(1,3-dioxoisoindol-2-yl)quinolin-6-yl]-N-(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-(3-chloroprop-2-enyl)carbamate?
The canonical SMILES for tert-butyl N-[5-bromo-8-(1,3-dioxoisoindol-2-yl)quinolin-6-yl]-N-(3-chloroprop-2-enyl)carbamate is CC(C)(C)OC(=O)N(CC=CCl)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-(3-chloroprop-2-enyl)carbamate?
The InChIKey is VVDSEYSSRSPRKY-UHFFFAOYSA-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.
What are the key properties of tert-butyl N-[5-bromo-8-(1,3-dioxoisoindol-2-yl)quinolin-6-yl]-N-(3-chloroprop-2-enyl)carbamate?
tert-butyl N-[5-bromo-8-(1,3-dioxoisoindol-2-yl)quinolin-6-yl]-N-(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-(3-chloroprop-2-enyl)carbamate is sourced from PubChem (CID 91523305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).