benzyl 6-bromo-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

C20H20BrNO2 — CID 170648836

IUPACbenzyl 6-bromo-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESC=CCC1c2ccc(Br)cc2CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C20H20BrNO2/c1-2-6-19-18-10-9-17(21)13-16(18)11-12-22(19)20(23)24-14-15-7-4-3-5-8-15/h2-5,7-10,13,19H,1,6,11-12,14H2
InChIKeyVSKWMLLOILKSCB-UHFFFAOYSA-N
MW386.29 g/mol
LogP5.26
Rot. Bonds4

About benzyl 6-bromo-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

benzyl 6-bromo-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 170648836) has the molecular formula C20H20BrNO2 and a molecular weight of 386.29 g/mol. Its IUPAC name is benzyl 6-bromo-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl 6-bromo-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID170648836
Molecular FormulaC20H20BrNO2
Molecular Weight386.29 g/mol
Exact Mass385.07
IUPAC Namebenzyl 6-bromo-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESC=CCC1c2ccc(Br)cc2CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C20H20BrNO2/c1-2-6-19-18-10-9-17(21)13-16(18)11-12-22(19)20(23)24-14-15-7-4-3-5-8-15/h2-5,7-10,13,19H,1,6,11-12,14H2
InChIKeyVSKWMLLOILKSCB-UHFFFAOYSA-N
XLogP5.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.29
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze benzyl 6-bromo-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (2S)-3-oxo-2-prop-2-enylpiperidine-1-carboxylate
CID 102370680
benzyl (2S)-4-benzoyl-3-oxo-2-prop-2-enylpiperazine-1-carboxylate
CID 175730972
benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
5-bromo-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 156702328
benzyl 8-methyl-1-(2-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11404968
(2R)-6-bromo-1-phenylmethoxycarbonyl-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 154803661
tert-butyl 1-[(3-bromophenyl)methyl]-6,7-bis(phenylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 70316514
tert-butyl (1R)-6-bromo-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 129280315
1-O-benzyl 3-O-ethyl 4-oxo-5-prop-2-enylpyrrolidine-1,3-dicarboxylate
CID 11024043
benzyl 4-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)methyl]piperidine-1-carboxylate
CID 118355004
benzyl (2S,3S,4S,5R)-3,4,5-tris(phenylmethoxy)-2-prop-2-enylpiperidine-1-carboxylate
CID 102144017
benzyl 7-methoxy-1-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11270028

Frequently Asked Questions

What is the IUPAC name of benzyl 6-bromo-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of benzyl 6-bromo-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 170648836) is benzyl 6-bromo-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for benzyl 6-bromo-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for benzyl 6-bromo-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is C=CCC1c2ccc(Br)cc2CCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 6-bromo-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is VSKWMLLOILKSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO2/c1-2-6-19-18-10-9-17(21)13-16(18)11-12-22(19)20(23)24-14-15-7-4-3-5-8-15/h2-5,7-10,13,19H,1,6,11-12,14H2.
What are the key properties of benzyl 6-bromo-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
benzyl 6-bromo-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 386.29 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-bromo-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 170648836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).