benzyl 4-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)methyl]piperidine-1-carboxylate

C23H27BrN2O2 — CID 118355004

IUPACbenzyl 4-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)methyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(CN2CCCc3cc(Br)ccc32)CC1
InChIInChI=1S/C23H27BrN2O2/c24-21-8-9-22-20(15-21)7-4-12-26(22)16-18-10-13-25(14-11-18)23(27)28-17-19-5-2-1-3-6-19/h1-3,5-6,8-9,15,18H,4,7,10-14,16-17H2
InChIKeyGAEUGMBZTVJSOZ-UHFFFAOYSA-N
MW443.39 g/mol
LogP5.25
Rot. Bonds4

About benzyl 4-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)methyl]piperidine-1-carboxylate

benzyl 4-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)methyl]piperidine-1-carboxylate (PubChem CID 118355004) has the molecular formula C23H27BrN2O2 and a molecular weight of 443.39 g/mol. Its IUPAC name is benzyl 4-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)methyl]piperidine-1-carboxylate
PubChem CID118355004
Molecular FormulaC23H27BrN2O2
Molecular Weight443.39 g/mol
Exact Mass442.13
IUPAC Namebenzyl 4-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)methyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(CN2CCCc3cc(Br)ccc32)CC1
InChIInChI=1S/C23H27BrN2O2/c24-21-8-9-22-20(15-21)7-4-12-26(22)16-18-10-13-25(14-11-18)23(27)28-17-19-5-2-1-3-6-19/h1-3,5-6,8-9,15,18H,4,7,10-14,16-17H2
InChIKeyGAEUGMBZTVJSOZ-UHFFFAOYSA-N
XLogP5.25
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.39
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)methyl]piperidine-1-carboxylate (CID 118355004) is benzyl 4-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)methyl]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(CN2CCCc3cc(Br)ccc32)CC1.
What is the InChIKey of benzyl 4-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)methyl]piperidine-1-carboxylate?
The InChIKey is GAEUGMBZTVJSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN2O2/c24-21-8-9-22-20(15-21)7-4-12-26(22)16-18-10-13-25(14-11-18)23(27)28-17-19-5-2-1-3-6-19/h1-3,5-6,8-9,15,18H,4,7,10-14,16-17H2.
What are the key properties of benzyl 4-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)methyl]piperidine-1-carboxylate?
benzyl 4-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)methyl]piperidine-1-carboxylate has a molecular weight of 443.39 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 118355004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).