5-bromo-1-piperidin-4-ylindazole;tert-butyl 4-(5-bromoindazol-1-yl)piperidine-1-carboxylate

C29H36Br2N6O2 — CID 70058568

IUPAC5-bromo-1-piperidin-4-ylindazole;tert-butyl 4-(5-bromoindazol-1-yl)piperidine-1-carboxylate
SMILESBrc1ccc2c(cnn2C2CCNCC2)c1.CC(C)(C)OC(=O)N1CCC(n2ncc3cc(Br)ccc32)CC1
InChIInChI=1S/C17H22BrN3O2.C12H14BrN3/c1-17(2,3)23-16(22)20-8-6-14(7-9-20)21-15-5-4-13(18)10-12(15)11-19-21;13-10-1-2-12-9(7-10)8-15-16(12)11-3-5-14-6-4-11/h4-5,10-11,14H,6-9H2,1-3H3;1-2,7-8,11,14H,3-6H2
InChIKeyOMBVUPAVDCZASK-UHFFFAOYSA-N
MW660.46 g/mol
LogP7.09
Rot. Bonds2

About 5-bromo-1-piperidin-4-ylindazole;tert-butyl 4-(5-bromoindazol-1-yl)piperidine-1-carboxylate

5-bromo-1-piperidin-4-ylindazole;tert-butyl 4-(5-bromoindazol-1-yl)piperidine-1-carboxylate (PubChem CID 70058568) has the molecular formula C29H36Br2N6O2 and a molecular weight of 660.46 g/mol. Its IUPAC name is 5-bromo-1-piperidin-4-ylindazole;tert-butyl 4-(5-bromoindazol-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Name5-bromo-1-piperidin-4-ylindazole;tert-butyl 4-(5-bromoindazol-1-yl)piperidine-1-carboxylate
PubChem CID70058568
Molecular FormulaC29H36Br2N6O2
Molecular Weight660.46 g/mol
Exact Mass658.13
IUPAC Name5-bromo-1-piperidin-4-ylindazole;tert-butyl 4-(5-bromoindazol-1-yl)piperidine-1-carboxylate
SMILESBrc1ccc2c(cnn2C2CCNCC2)c1.CC(C)(C)OC(=O)N1CCC(n2ncc3cc(Br)ccc32)CC1
InChIInChI=1S/C17H22BrN3O2.C12H14BrN3/c1-17(2,3)23-16(22)20-8-6-14(7-9-20)21-15-5-4-13(18)10-12(15)11-19-21;13-10-1-2-12-9(7-10)8-15-16(12)11-3-5-14-6-4-11/h4-5,10-11,14H,6-9H2,1-3H3;1-2,7-8,11,14H,3-6H2
InChIKeyOMBVUPAVDCZASK-UHFFFAOYSA-N
XLogP7.09
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.46
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-bromo-1-piperidin-4-ylindazole;tert-butyl 4-(5-bromoindazol-1-yl)piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-piperidin-4-ylindazole;tert-butyl 4-(5-bromoindazol-1-yl)piperidine-1-carboxylate?
The IUPAC name of 5-bromo-1-piperidin-4-ylindazole;tert-butyl 4-(5-bromoindazol-1-yl)piperidine-1-carboxylate (CID 70058568) is 5-bromo-1-piperidin-4-ylindazole;tert-butyl 4-(5-bromoindazol-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for 5-bromo-1-piperidin-4-ylindazole;tert-butyl 4-(5-bromoindazol-1-yl)piperidine-1-carboxylate?
The canonical SMILES for 5-bromo-1-piperidin-4-ylindazole;tert-butyl 4-(5-bromoindazol-1-yl)piperidine-1-carboxylate is Brc1ccc2c(cnn2C2CCNCC2)c1.CC(C)(C)OC(=O)N1CCC(n2ncc3cc(Br)ccc32)CC1.
What is the InChIKey of 5-bromo-1-piperidin-4-ylindazole;tert-butyl 4-(5-bromoindazol-1-yl)piperidine-1-carboxylate?
The InChIKey is OMBVUPAVDCZASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O2.C12H14BrN3/c1-17(2,3)23-16(22)20-8-6-14(7-9-20)21-15-5-4-13(18)10-12(15)11-19-21;13-10-1-2-12-9(7-10)8-15-16(12)11-3-5-14-6-4-11/h4-5,10-11,14H,6-9H2,1-3H3;1-2,7-8,11,14H,3-6H2.
What are the key properties of 5-bromo-1-piperidin-4-ylindazole;tert-butyl 4-(5-bromoindazol-1-yl)piperidine-1-carboxylate?
5-bromo-1-piperidin-4-ylindazole;tert-butyl 4-(5-bromoindazol-1-yl)piperidine-1-carboxylate has a molecular weight of 660.46 g/mol, XLogP of 7.09, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-piperidin-4-ylindazole;tert-butyl 4-(5-bromoindazol-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 70058568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).