tert-butyl 4-[(2-bromo-7-cyano-6-methylindolizin-5-yl)amino]piperidine-1-carboxylate

C20H25BrN4O2 — CID 134340485

IUPACtert-butyl 4-[(2-bromo-7-cyano-6-methylindolizin-5-yl)amino]piperidine-1-carboxylate
SMILESCc1c(C#N)cc2cc(Br)cn2c1NC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H25BrN4O2/c1-13-14(11-22)9-17-10-15(21)12-25(17)18(13)23-16-5-7-24(8-6-16)19(26)27-20(2,3)4/h9-10,12,16,23H,5-8H2,1-4H3
InChIKeyYMIRMKNNWHOHTG-UHFFFAOYSA-N
MW433.35 g/mol
LogP4.69
Rot. Bonds2

About tert-butyl 4-[(2-bromo-7-cyano-6-methylindolizin-5-yl)amino]piperidine-1-carboxylate

tert-butyl 4-[(2-bromo-7-cyano-6-methylindolizin-5-yl)amino]piperidine-1-carboxylate (PubChem CID 134340485) has the molecular formula C20H25BrN4O2 and a molecular weight of 433.35 g/mol. Its IUPAC name is tert-butyl 4-[(2-bromo-7-cyano-6-methylindolizin-5-yl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-bromo-7-cyano-6-methylindolizin-5-yl)amino]piperidine-1-carboxylate
PubChem CID134340485
Molecular FormulaC20H25BrN4O2
Molecular Weight433.35 g/mol
Exact Mass432.12
IUPAC Nametert-butyl 4-[(2-bromo-7-cyano-6-methylindolizin-5-yl)amino]piperidine-1-carboxylate
SMILESCc1c(C#N)cc2cc(Br)cn2c1NC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H25BrN4O2/c1-13-14(11-22)9-17-10-15(21)12-25(17)18(13)23-16-5-7-24(8-6-16)19(26)27-20(2,3)4/h9-10,12,16,23H,5-8H2,1-4H3
InChIKeyYMIRMKNNWHOHTG-UHFFFAOYSA-N
XLogP4.69
TPSA69.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.35
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-bromo-7-cyano-6-methylindolizin-5-yl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-bromo-7-cyano-6-methylindolizin-5-yl)amino]piperidine-1-carboxylate (CID 134340485) is tert-butyl 4-[(2-bromo-7-cyano-6-methylindolizin-5-yl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-bromo-7-cyano-6-methylindolizin-5-yl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-bromo-7-cyano-6-methylindolizin-5-yl)amino]piperidine-1-carboxylate is Cc1c(C#N)cc2cc(Br)cn2c1NC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(2-bromo-7-cyano-6-methylindolizin-5-yl)amino]piperidine-1-carboxylate?
The InChIKey is YMIRMKNNWHOHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN4O2/c1-13-14(11-22)9-17-10-15(21)12-25(17)18(13)23-16-5-7-24(8-6-16)19(26)27-20(2,3)4/h9-10,12,16,23H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-[(2-bromo-7-cyano-6-methylindolizin-5-yl)amino]piperidine-1-carboxylate?
tert-butyl 4-[(2-bromo-7-cyano-6-methylindolizin-5-yl)amino]piperidine-1-carboxylate has a molecular weight of 433.35 g/mol, XLogP of 4.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-bromo-7-cyano-6-methylindolizin-5-yl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 134340485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).