7-bromoimidazo[1,5-a]pyridine;tert-butyl 4-imidazo[1,5-a]pyridin-7-ylpiperidine-1-carboxylate;tert-butyl 4-iodopiperidine-1-carboxylate

C34H46BrIN6O4 — CID 158238971

IUPAC7-bromoimidazo[1,5-a]pyridine;tert-butyl 4-imidazo[1,5-a]pyridin-7-ylpiperidine-1-carboxylate;tert-butyl 4-iodopiperidine-1-carboxylate
SMILESBrc1ccn2cncc2c1.CC(C)(C)OC(=O)N1CCC(I)CC1.CC(C)(C)OC(=O)N1CCC(c2ccn3cncc3c2)CC1
InChIInChI=1S/C17H23N3O2.C10H18INO2.C7H5BrN2/c1-17(2,3)22-16(21)19-7-4-13(5-8-19)14-6-9-20-12-18-11-15(20)10-14;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;8-6-1-2-10-5-9-4-7(10)3-6/h6,9-13H,4-5,7-8H2,1-3H3;8H,4-7H2,1-3H3;1-5H
InChIKeyGFHRWTWGRSTZQE-UHFFFAOYSA-N
MW809.59 g/mol
LogP8.37
Rot. Bonds1

About 7-bromoimidazo[1,5-a]pyridine;tert-butyl 4-imidazo[1,5-a]pyridin-7-ylpiperidine-1-carboxylate;tert-butyl 4-iodopiperidine-1-carboxylate

7-bromoimidazo[1,5-a]pyridine;tert-butyl 4-imidazo[1,5-a]pyridin-7-ylpiperidine-1-carboxylate;tert-butyl 4-iodopiperidine-1-carboxylate (PubChem CID 158238971) has the molecular formula C34H46BrIN6O4 and a molecular weight of 809.59 g/mol. Its IUPAC name is 7-bromoimidazo[1,5-a]pyridine;tert-butyl 4-imidazo[1,5-a]pyridin-7-ylpiperidine-1-carboxylate;tert-butyl 4-iodopiperidine-1-carboxylate.

Molecular Properties

Compound Name7-bromoimidazo[1,5-a]pyridine;tert-butyl 4-imidazo[1,5-a]pyridin-7-ylpiperidine-1-carboxylate;tert-butyl 4-iodopiperidine-1-carboxylate
PubChem CID158238971
Molecular FormulaC34H46BrIN6O4
Molecular Weight809.59 g/mol
Exact Mass808.18
IUPAC Name7-bromoimidazo[1,5-a]pyridine;tert-butyl 4-imidazo[1,5-a]pyridin-7-ylpiperidine-1-carboxylate;tert-butyl 4-iodopiperidine-1-carboxylate
SMILESBrc1ccn2cncc2c1.CC(C)(C)OC(=O)N1CCC(I)CC1.CC(C)(C)OC(=O)N1CCC(c2ccn3cncc3c2)CC1
InChIInChI=1S/C17H23N3O2.C10H18INO2.C7H5BrN2/c1-17(2,3)22-16(21)19-7-4-13(5-8-19)14-6-9-20-12-18-11-15(20)10-14;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;8-6-1-2-10-5-9-4-7(10)3-6/h6,9-13H,4-5,7-8H2,1-3H3;8H,4-7H2,1-3H3;1-5H
InChIKeyGFHRWTWGRSTZQE-UHFFFAOYSA-N
XLogP8.37
TPSA93.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.59
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromoimidazo[1,5-a]pyridine;tert-butyl 4-imidazo[1,5-a]pyridin-7-ylpiperidine-1-carboxylate;tert-butyl 4-iodopiperidine-1-carboxylate?
The IUPAC name of 7-bromoimidazo[1,5-a]pyridine;tert-butyl 4-imidazo[1,5-a]pyridin-7-ylpiperidine-1-carboxylate;tert-butyl 4-iodopiperidine-1-carboxylate (CID 158238971) is 7-bromoimidazo[1,5-a]pyridine;tert-butyl 4-imidazo[1,5-a]pyridin-7-ylpiperidine-1-carboxylate;tert-butyl 4-iodopiperidine-1-carboxylate.
What is the SMILES notation for 7-bromoimidazo[1,5-a]pyridine;tert-butyl 4-imidazo[1,5-a]pyridin-7-ylpiperidine-1-carboxylate;tert-butyl 4-iodopiperidine-1-carboxylate?
The canonical SMILES for 7-bromoimidazo[1,5-a]pyridine;tert-butyl 4-imidazo[1,5-a]pyridin-7-ylpiperidine-1-carboxylate;tert-butyl 4-iodopiperidine-1-carboxylate is Brc1ccn2cncc2c1.CC(C)(C)OC(=O)N1CCC(I)CC1.CC(C)(C)OC(=O)N1CCC(c2ccn3cncc3c2)CC1.
What is the InChIKey of 7-bromoimidazo[1,5-a]pyridine;tert-butyl 4-imidazo[1,5-a]pyridin-7-ylpiperidine-1-carboxylate;tert-butyl 4-iodopiperidine-1-carboxylate?
The InChIKey is GFHRWTWGRSTZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2.C10H18INO2.C7H5BrN2/c1-17(2,3)22-16(21)19-7-4-13(5-8-19)14-6-9-20-12-18-11-15(20)10-14;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;8-6-1-2-10-5-9-4-7(10)3-6/h6,9-13H,4-5,7-8H2,1-3H3;8H,4-7H2,1-3H3;1-5H.
What are the key properties of 7-bromoimidazo[1,5-a]pyridine;tert-butyl 4-imidazo[1,5-a]pyridin-7-ylpiperidine-1-carboxylate;tert-butyl 4-iodopiperidine-1-carboxylate?
7-bromoimidazo[1,5-a]pyridine;tert-butyl 4-imidazo[1,5-a]pyridin-7-ylpiperidine-1-carboxylate;tert-butyl 4-iodopiperidine-1-carboxylate has a molecular weight of 809.59 g/mol, XLogP of 8.37, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromoimidazo[1,5-a]pyridine;tert-butyl 4-imidazo[1,5-a]pyridin-7-ylpiperidine-1-carboxylate;tert-butyl 4-iodopiperidine-1-carboxylate is sourced from PubChem (CID 158238971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).