tert-butyl 4-[[2-[1-(8-bromo-2-propan-2-ylquinolin-4-yl)ethyl]quinolin-4-yl]methyl]piperazine-1-carboxylate

C33H39BrN4O2 — CID 167205657

IUPACtert-butyl 4-[[2-[1-(8-bromo-2-propan-2-ylquinolin-4-yl)ethyl]quinolin-4-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)c1cc(C(C)c2cc(CN3CCN(C(=O)OC(C)(C)C)CC3)c3ccccc3n2)c2cccc(Br)c2n1
InChIInChI=1S/C33H39BrN4O2/c1-21(2)29-19-26(25-11-9-12-27(34)31(25)36-29)22(3)30-18-23(24-10-7-8-13-28(24)35-30)20-37-14-16-38(17-15-37)32(39)40-33(4,5)6/h7-13,18-19,21-22H,14-17,20H2,1-6H3
InChIKeyYDTRLJPGWZZQFG-UHFFFAOYSA-N
MW603.61 g/mol
LogP7.87
Rot. Bonds5

About tert-butyl 4-[[2-[1-(8-bromo-2-propan-2-ylquinolin-4-yl)ethyl]quinolin-4-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[2-[1-(8-bromo-2-propan-2-ylquinolin-4-yl)ethyl]quinolin-4-yl]methyl]piperazine-1-carboxylate (PubChem CID 167205657) has the molecular formula C33H39BrN4O2 and a molecular weight of 603.61 g/mol. Its IUPAC name is tert-butyl 4-[[2-[1-(8-bromo-2-propan-2-ylquinolin-4-yl)ethyl]quinolin-4-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[1-(8-bromo-2-propan-2-ylquinolin-4-yl)ethyl]quinolin-4-yl]methyl]piperazine-1-carboxylate
PubChem CID167205657
Molecular FormulaC33H39BrN4O2
Molecular Weight603.61 g/mol
Exact Mass602.23
IUPAC Nametert-butyl 4-[[2-[1-(8-bromo-2-propan-2-ylquinolin-4-yl)ethyl]quinolin-4-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)c1cc(C(C)c2cc(CN3CCN(C(=O)OC(C)(C)C)CC3)c3ccccc3n2)c2cccc(Br)c2n1
InChIInChI=1S/C33H39BrN4O2/c1-21(2)29-19-26(25-11-9-12-27(34)31(25)36-29)22(3)30-18-23(24-10-7-8-13-28(24)35-30)20-37-14-16-38(17-15-37)32(39)40-33(4,5)6/h7-13,18-19,21-22H,14-17,20H2,1-6H3
InChIKeyYDTRLJPGWZZQFG-UHFFFAOYSA-N
XLogP7.87
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.61
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[1-(8-bromo-2-propan-2-ylquinolin-4-yl)ethyl]quinolin-4-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[1-(8-bromo-2-propan-2-ylquinolin-4-yl)ethyl]quinolin-4-yl]methyl]piperazine-1-carboxylate (CID 167205657) is tert-butyl 4-[[2-[1-(8-bromo-2-propan-2-ylquinolin-4-yl)ethyl]quinolin-4-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-[1-(8-bromo-2-propan-2-ylquinolin-4-yl)ethyl]quinolin-4-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[1-(8-bromo-2-propan-2-ylquinolin-4-yl)ethyl]quinolin-4-yl]methyl]piperazine-1-carboxylate is CC(C)c1cc(C(C)c2cc(CN3CCN(C(=O)OC(C)(C)C)CC3)c3ccccc3n2)c2cccc(Br)c2n1.
What is the InChIKey of tert-butyl 4-[[2-[1-(8-bromo-2-propan-2-ylquinolin-4-yl)ethyl]quinolin-4-yl]methyl]piperazine-1-carboxylate?
The InChIKey is YDTRLJPGWZZQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39BrN4O2/c1-21(2)29-19-26(25-11-9-12-27(34)31(25)36-29)22(3)30-18-23(24-10-7-8-13-28(24)35-30)20-37-14-16-38(17-15-37)32(39)40-33(4,5)6/h7-13,18-19,21-22H,14-17,20H2,1-6H3.
What are the key properties of tert-butyl 4-[[2-[1-(8-bromo-2-propan-2-ylquinolin-4-yl)ethyl]quinolin-4-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[2-[1-(8-bromo-2-propan-2-ylquinolin-4-yl)ethyl]quinolin-4-yl]methyl]piperazine-1-carboxylate has a molecular weight of 603.61 g/mol, XLogP of 7.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[1-(8-bromo-2-propan-2-ylquinolin-4-yl)ethyl]quinolin-4-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 167205657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).