tert-butyl (3R,4R)-3-(5-bromo-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidine-1-carboxylate

C20H25BrN4O2 — CID 70843088

IUPACtert-butyl (3R,4R)-3-(5-bromo-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidine-1-carboxylate
SMILESC[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1n1cc(Br)c2cnc3[nH]ccc3c21
InChIInChI=1S/C20H25BrN4O2/c1-12-6-8-24(19(26)27-20(2,3)4)11-16(12)25-10-15(21)14-9-23-18-13(17(14)25)5-7-22-18/h5,7,9-10,12,16H,6,8,11H2,1-4H3,(H,22,23)/t12-,16+/m1/s1
InChIKeySMDMEKNGPMSNRX-WBMJQRKESA-N
MW433.35 g/mol
LogP5.10
Rot. Bonds1

About tert-butyl (3R,4R)-3-(5-bromo-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidine-1-carboxylate

tert-butyl (3R,4R)-3-(5-bromo-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidine-1-carboxylate (PubChem CID 70843088) has the molecular formula C20H25BrN4O2 and a molecular weight of 433.35 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-(5-bromo-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-(5-bromo-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidine-1-carboxylate
PubChem CID70843088
Molecular FormulaC20H25BrN4O2
Molecular Weight433.35 g/mol
Exact Mass432.12
IUPAC Nametert-butyl (3R,4R)-3-(5-bromo-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidine-1-carboxylate
SMILESC[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1n1cc(Br)c2cnc3[nH]ccc3c21
InChIInChI=1S/C20H25BrN4O2/c1-12-6-8-24(19(26)27-20(2,3)4)11-16(12)25-10-15(21)14-9-23-18-13(17(14)25)5-7-22-18/h5,7,9-10,12,16H,6,8,11H2,1-4H3,(H,22,23)/t12-,16+/m1/s1
InChIKeySMDMEKNGPMSNRX-WBMJQRKESA-N
XLogP5.10
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.35
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3R,4R)-3-(5-bromo-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-(5-bromo-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-(5-bromo-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidine-1-carboxylate (CID 70843088) is tert-butyl (3R,4R)-3-(5-bromo-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-(5-bromo-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-(5-bromo-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidine-1-carboxylate is C[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1n1cc(Br)c2cnc3[nH]ccc3c21.
What is the InChIKey of tert-butyl (3R,4R)-3-(5-bromo-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidine-1-carboxylate?
The InChIKey is SMDMEKNGPMSNRX-WBMJQRKESA-N. The full InChI is InChI=1S/C20H25BrN4O2/c1-12-6-8-24(19(26)27-20(2,3)4)11-16(12)25-10-15(21)14-9-23-18-13(17(14)25)5-7-22-18/h5,7,9-10,12,16H,6,8,11H2,1-4H3,(H,22,23)/t12-,16+/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-(5-bromo-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidine-1-carboxylate?
tert-butyl (3R,4R)-3-(5-bromo-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidine-1-carboxylate has a molecular weight of 433.35 g/mol, XLogP of 5.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-(5-bromo-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 70843088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).