tert-butyl 4-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperazine-1-carboxylate

C27H29N3O3 — CID 122495133

IUPACtert-butyl 4-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc3cncc(-c4cc5ccccc5o4)c3c2)CC1
InChIInChI=1S/C27H29N3O3/c1-27(2,3)33-26(31)30-12-10-29(11-13-30)18-19-8-9-21-16-28-17-23(22(21)14-19)25-15-20-6-4-5-7-24(20)32-25/h4-9,14-17H,10-13,18H2,1-3H3
InChIKeyLNCZWKJCZGXPDG-UHFFFAOYSA-N
MW443.55 g/mol
LogP5.70
Rot. Bonds3

About tert-butyl 4-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperazine-1-carboxylate (PubChem CID 122495133) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is tert-butyl 4-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperazine-1-carboxylate
PubChem CID122495133
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Nametert-butyl 4-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc3cncc(-c4cc5ccccc5o4)c3c2)CC1
InChIInChI=1S/C27H29N3O3/c1-27(2,3)33-26(31)30-12-10-29(11-13-30)18-19-8-9-21-16-28-17-23(22(21)14-19)25-15-20-6-4-5-7-24(20)32-25/h4-9,14-17H,10-13,18H2,1-3H3
InChIKeyLNCZWKJCZGXPDG-UHFFFAOYSA-N
XLogP5.70
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[(4-bromoisoquinolin-6-yl)methyl]piperazine-1-carboxylate
CID 122495132
4-(1-benzofuran-2-yl)-6-(piperazin-1-ylmethyl)isoquinoline
CID 122457812
[1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-4-yl]carbamic acid
CID 122457727
tert-butyl 4-[[2-[2-(pyridine-3-carbonylamino)phenyl]-1-benzofuran-6-yl]methyl]piperazine-1-carboxylate
CID 142459219
tert-butyl 2-[1-[[4-(1-benzofuran-2-yl)-7-nitroisoquinolin-6-yl]methyl]piperidin-4-yl]acetate
CID 159987165
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
(3R,4R)-4-amino-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol;(3R,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol
CID 159878532
4-N-[4-(1-benzofuran-2-yl)isoquinolin-6-yl]cyclohexane-1,4-diamine;[4-(1-benzofuran-2-yl)isoquinolin-6-yl] trifluoromethanesulfonate;tert-butyl 2-[4-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]amino]cyclohexyl]acetate
CID 161451912
6-[[(3S,4R)-4-azido-3-methoxypiperidin-1-yl]methyl]-4-(1-benzofuran-2-yl)isoquinoline;(3S,4R)-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3-methoxypiperidin-4-amine
CID 159289260
[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid
CID 42609723
tert-butyl 3-(1-benzofuran-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 136559867
naphthalene-2-carbaldehyde;1-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;tritert-butyl 10-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate;tritert-butyl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 159230931

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperazine-1-carboxylate (CID 122495133) is tert-butyl 4-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccc3cncc(-c4cc5ccccc5o4)c3c2)CC1.
What is the InChIKey of tert-butyl 4-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperazine-1-carboxylate?
The InChIKey is LNCZWKJCZGXPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-27(2,3)33-26(31)30-12-10-29(11-13-30)18-19-8-9-21-16-28-17-23(22(21)14-19)25-15-20-6-4-5-7-24(20)32-25/h4-9,14-17H,10-13,18H2,1-3H3.
What are the key properties of tert-butyl 4-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperazine-1-carboxylate has a molecular weight of 443.55 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 122495133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).