tert-butyl 4-[(7-bromo-5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)methyl]piperidine-1-carboxylate

C21H29BrN2O5 — CID 68860787

IUPACtert-butyl 4-[(7-bromo-5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)methyl]piperidine-1-carboxylate
SMILESCOc1cc2c(c(Br)c1OC)CN(CC1CCN(C(=O)OC(C)(C)C)CC1)C2=O
InChIInChI=1S/C21H29BrN2O5/c1-21(2,3)29-20(26)23-8-6-13(7-9-23)11-24-12-15-14(19(24)25)10-16(27-4)18(28-5)17(15)22/h10,13H,6-9,11-12H2,1-5H3
InChIKeyLIAVJDQHKNIKNC-UHFFFAOYSA-N
MW469.38 g/mol
LogP4.07
Rot. Bonds4

About tert-butyl 4-[(7-bromo-5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)methyl]piperidine-1-carboxylate

tert-butyl 4-[(7-bromo-5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)methyl]piperidine-1-carboxylate (PubChem CID 68860787) has the molecular formula C21H29BrN2O5 and a molecular weight of 469.38 g/mol. Its IUPAC name is tert-butyl 4-[(7-bromo-5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(7-bromo-5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)methyl]piperidine-1-carboxylate
PubChem CID68860787
Molecular FormulaC21H29BrN2O5
Molecular Weight469.38 g/mol
Exact Mass468.13
IUPAC Nametert-butyl 4-[(7-bromo-5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)methyl]piperidine-1-carboxylate
SMILESCOc1cc2c(c(Br)c1OC)CN(CC1CCN(C(=O)OC(C)(C)C)CC1)C2=O
InChIInChI=1S/C21H29BrN2O5/c1-21(2,3)29-20(26)23-8-6-13(7-9-23)11-24-12-15-14(19(24)25)10-16(27-4)18(28-5)17(15)22/h10,13H,6-9,11-12H2,1-5H3
InChIKeyLIAVJDQHKNIKNC-UHFFFAOYSA-N
XLogP4.07
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.38
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[(7-bromo-5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[(6-chloro-3-oxo-1H-isoindol-2-yl)methyl]piperidine-1-carboxylate
CID 21078312
tert-butyl 4-[(2,3-dioxopiperazin-1-yl)methyl]piperidine-1-carboxylate
CID 83290488
4-bromo-5,6-dimethoxy-2-propan-2-yl-3H-isoindol-1-one
CID 68978296
tert-butyl 4-(4-bromo-3,5-dimethoxybenzoyl)piperazine-1-carboxylate
CID 31517536
tert-butyl 4-[[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 171474596
tert-butyl 4-(4-bromo-2,6-dimethoxybenzoyl)piperazine-1-carboxylate
CID 164719703
tert-butyl 4-[(6-bromo-4-oxoquinazolin-3-yl)methyl]piperidine-1-carboxylate
CID 164529534
tert-butyl 4-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidine-1-carboxylate
CID 170835784
tert-butyl 4-[(5-bromo-2-methoxy-3-methylphenyl)methylamino]piperidine-1-carboxylate
CID 171919434
tert-butyl 4-[(2-oxo-3-phenyl-1,3-diazinan-1-yl)methyl]piperidine-1-carboxylate
CID 174334692
tert-butyl 4-[[1-(4-amino-2-methoxyphenyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 162754299
4-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]benzoic acid
CID 156761300

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(7-bromo-5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(7-bromo-5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)methyl]piperidine-1-carboxylate (CID 68860787) is tert-butyl 4-[(7-bromo-5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(7-bromo-5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(7-bromo-5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)methyl]piperidine-1-carboxylate is COc1cc2c(c(Br)c1OC)CN(CC1CCN(C(=O)OC(C)(C)C)CC1)C2=O.
What is the InChIKey of tert-butyl 4-[(7-bromo-5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)methyl]piperidine-1-carboxylate?
The InChIKey is LIAVJDQHKNIKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BrN2O5/c1-21(2,3)29-20(26)23-8-6-13(7-9-23)11-24-12-15-14(19(24)25)10-16(27-4)18(28-5)17(15)22/h10,13H,6-9,11-12H2,1-5H3.
What are the key properties of tert-butyl 4-[(7-bromo-5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(7-bromo-5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)methyl]piperidine-1-carboxylate has a molecular weight of 469.38 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(7-bromo-5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 68860787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).