tert-butyl N-[(1S)-1-(6-bromo-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl)ethyl]carbamate

C16H23BrN4O2 — CID 90183375

IUPACtert-butyl N-[(1S)-1-(6-bromo-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl)ethyl]carbamate
SMILESCC(C)n1c([C@H](C)NC(=O)OC(C)(C)C)nc2cnc(Br)cc21
InChIInChI=1S/C16H23BrN4O2/c1-9(2)21-12-7-13(17)18-8-11(12)20-14(21)10(3)19-15(22)23-16(4,5)6/h7-10H,1-6H3,(H,19,22)/t10-/m0/s1
InChIKeyBPPSGFRVMWMQTL-JTQLQIEISA-N
MW383.29 g/mol
LogP4.36
Rot. Bonds3

About tert-butyl N-[(1S)-1-(6-bromo-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl)ethyl]carbamate

tert-butyl N-[(1S)-1-(6-bromo-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl)ethyl]carbamate (PubChem CID 90183375) has the molecular formula C16H23BrN4O2 and a molecular weight of 383.29 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(6-bromo-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(6-bromo-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl)ethyl]carbamate
PubChem CID90183375
Molecular FormulaC16H23BrN4O2
Molecular Weight383.29 g/mol
Exact Mass382.10
IUPAC Nametert-butyl N-[(1S)-1-(6-bromo-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl)ethyl]carbamate
SMILESCC(C)n1c([C@H](C)NC(=O)OC(C)(C)C)nc2cnc(Br)cc21
InChIInChI=1S/C16H23BrN4O2/c1-9(2)21-12-7-13(17)18-8-11(12)20-14(21)10(3)19-15(22)23-16(4,5)6/h7-10H,1-6H3,(H,19,22)/t10-/m0/s1
InChIKeyBPPSGFRVMWMQTL-JTQLQIEISA-N
XLogP4.36
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.29
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(6-bromo-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(6-bromo-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl)ethyl]carbamate (CID 90183375) is tert-butyl N-[(1S)-1-(6-bromo-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(6-bromo-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(6-bromo-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl)ethyl]carbamate is CC(C)n1c([C@H](C)NC(=O)OC(C)(C)C)nc2cnc(Br)cc21.
What is the InChIKey of tert-butyl N-[(1S)-1-(6-bromo-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl)ethyl]carbamate?
The InChIKey is BPPSGFRVMWMQTL-JTQLQIEISA-N. The full InChI is InChI=1S/C16H23BrN4O2/c1-9(2)21-12-7-13(17)18-8-11(12)20-14(21)10(3)19-15(22)23-16(4,5)6/h7-10H,1-6H3,(H,19,22)/t10-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-(6-bromo-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl)ethyl]carbamate?
tert-butyl N-[(1S)-1-(6-bromo-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl)ethyl]carbamate has a molecular weight of 383.29 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(6-bromo-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl)ethyl]carbamate is sourced from PubChem (CID 90183375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).