tert-butyl 4-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidine-1-carboxylate

C20H29BrN2O2 — CID 170835784

IUPACtert-butyl 4-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN2CCc3c(Br)cccc3C2)CC1
InChIInChI=1S/C20H29BrN2O2/c1-20(2,3)25-19(24)23-11-7-15(8-12-23)13-22-10-9-17-16(14-22)5-4-6-18(17)21/h4-6,15H,7-14H2,1-3H3
InChIKeyMDVXJZBZYAQMMJ-UHFFFAOYSA-N
MW409.37 g/mol
LogP4.45
Rot. Bonds2

About tert-butyl 4-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidine-1-carboxylate

tert-butyl 4-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidine-1-carboxylate (PubChem CID 170835784) has the molecular formula C20H29BrN2O2 and a molecular weight of 409.37 g/mol. Its IUPAC name is tert-butyl 4-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidine-1-carboxylate
PubChem CID170835784
Molecular FormulaC20H29BrN2O2
Molecular Weight409.37 g/mol
Exact Mass408.14
IUPAC Nametert-butyl 4-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN2CCc3c(Br)cccc3C2)CC1
InChIInChI=1S/C20H29BrN2O2/c1-20(2,3)25-19(24)23-11-7-15(8-12-23)13-22-10-9-17-16(14-22)5-4-6-18(17)21/h4-6,15H,7-14H2,1-3H3
InChIKeyMDVXJZBZYAQMMJ-UHFFFAOYSA-N
XLogP4.45
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate;formaldehyde
CID 142416984
tert-butyl 4-[[4-(4-bromo-2-methylindol-1-yl)piperidin-1-yl]methyl]piperidine-1-carboxylate
CID 176561949
tert-butyl 5-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 20825953
tert-butyl 3-[[[2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]acetyl]-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]pyrrolidine-1-carboxylate
CID 121283260
2-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylacetamide
CID 110457090
tert-butyl 4-phenacylpiperidine-1-carboxylate
CID 137373276
tert-butyl (3S)-3-[(2-bromoanilino)methyl]pyrrolidine-1-carboxylate
CID 97057064
tert-butyl 4-[(1-methylpiperidin-4-yl)methyl]-1,3-dihydroisoindole-2-carboxylate
CID 177221411
tert-butyl 4-[4-(3-bromo-2-methylphenyl)butyl]piperidine-1-carboxylate
CID 170321990
tert-butyl 4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidine-1-carboxylate;ethane
CID 166113013
tert-butyl 4-[[(3R)-3-sulfanylpyrrolidin-1-yl]methyl]piperidine-1-carboxylate
CID 147380366
tert-butyl 4-(1,3-dihydroisoindole-2-carbonyl)piperidine-1-carboxylate
CID 169094693

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidine-1-carboxylate (CID 170835784) is tert-butyl 4-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CN2CCc3c(Br)cccc3C2)CC1.
What is the InChIKey of tert-butyl 4-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidine-1-carboxylate?
The InChIKey is MDVXJZBZYAQMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BrN2O2/c1-20(2,3)25-19(24)23-11-7-15(8-12-23)13-22-10-9-17-16(14-22)5-4-6-18(17)21/h4-6,15H,7-14H2,1-3H3.
What are the key properties of tert-butyl 4-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidine-1-carboxylate has a molecular weight of 409.37 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 170835784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).