tert-butyl N-[[1-(6-bromoquinolin-4-yl)piperidin-4-yl]methyl]carbamate

C20H26BrN3O2 — CID 90396343

IUPACtert-butyl N-[[1-(6-bromoquinolin-4-yl)piperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(c2ccnc3ccc(Br)cc23)CC1
InChIInChI=1S/C20H26BrN3O2/c1-20(2,3)26-19(25)23-13-14-7-10-24(11-8-14)18-6-9-22-17-5-4-15(21)12-16(17)18/h4-6,9,12,14H,7-8,10-11,13H2,1-3H3,(H,23,25)
InChIKeyNWVMIGUXTJBFOC-UHFFFAOYSA-N
MW420.35 g/mol
LogP4.74
Rot. Bonds3

About tert-butyl N-[[1-(6-bromoquinolin-4-yl)piperidin-4-yl]methyl]carbamate

tert-butyl N-[[1-(6-bromoquinolin-4-yl)piperidin-4-yl]methyl]carbamate (PubChem CID 90396343) has the molecular formula C20H26BrN3O2 and a molecular weight of 420.35 g/mol. Its IUPAC name is tert-butyl N-[[1-(6-bromoquinolin-4-yl)piperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(6-bromoquinolin-4-yl)piperidin-4-yl]methyl]carbamate
PubChem CID90396343
Molecular FormulaC20H26BrN3O2
Molecular Weight420.35 g/mol
Exact Mass419.12
IUPAC Nametert-butyl N-[[1-(6-bromoquinolin-4-yl)piperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(c2ccnc3ccc(Br)cc23)CC1
InChIInChI=1S/C20H26BrN3O2/c1-20(2,3)26-19(25)23-13-14-7-10-24(11-8-14)18-6-9-22-17-5-4-15(21)12-16(17)18/h4-6,9,12,14H,7-8,10-11,13H2,1-3H3,(H,23,25)
InChIKeyNWVMIGUXTJBFOC-UHFFFAOYSA-N
XLogP4.74
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.35
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(6-bromoquinolin-4-yl)piperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-(6-bromoquinolin-4-yl)piperidin-4-yl]methyl]carbamate (CID 90396343) is tert-butyl N-[[1-(6-bromoquinolin-4-yl)piperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-(6-bromoquinolin-4-yl)piperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-(6-bromoquinolin-4-yl)piperidin-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCN(c2ccnc3ccc(Br)cc23)CC1.
What is the InChIKey of tert-butyl N-[[1-(6-bromoquinolin-4-yl)piperidin-4-yl]methyl]carbamate?
The InChIKey is NWVMIGUXTJBFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrN3O2/c1-20(2,3)26-19(25)23-13-14-7-10-24(11-8-14)18-6-9-22-17-5-4-15(21)12-16(17)18/h4-6,9,12,14H,7-8,10-11,13H2,1-3H3,(H,23,25).
What are the key properties of tert-butyl N-[[1-(6-bromoquinolin-4-yl)piperidin-4-yl]methyl]carbamate?
tert-butyl N-[[1-(6-bromoquinolin-4-yl)piperidin-4-yl]methyl]carbamate has a molecular weight of 420.35 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(6-bromoquinolin-4-yl)piperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 90396343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).