tert-butyl 4-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)piperazine-1-carboxylate

C23H28N2O6 — CID 171059417

IUPACtert-butyl 4-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)piperazine-1-carboxylate
SMILESCOc1cc2cc3c(c(N4CCN(C(=O)OC(C)(C)C)CC4)c2cc1OC)C(=O)OC3
InChIInChI=1S/C23H28N2O6/c1-23(2,3)31-22(27)25-8-6-24(7-9-25)20-16-12-18(29-5)17(28-4)11-14(16)10-15-13-30-21(26)19(15)20/h10-12H,6-9,13H2,1-5H3
InChIKeyRATAPSSTZKCGPP-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.58
Rot. Bonds3

About tert-butyl 4-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)piperazine-1-carboxylate

tert-butyl 4-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)piperazine-1-carboxylate (PubChem CID 171059417) has the molecular formula C23H28N2O6 and a molecular weight of 428.49 g/mol. Its IUPAC name is tert-butyl 4-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)piperazine-1-carboxylate
PubChem CID171059417
Molecular FormulaC23H28N2O6
Molecular Weight428.49 g/mol
Exact Mass428.19
IUPAC Nametert-butyl 4-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)piperazine-1-carboxylate
SMILESCOc1cc2cc3c(c(N4CCN(C(=O)OC(C)(C)C)CC4)c2cc1OC)C(=O)OC3
InChIInChI=1S/C23H28N2O6/c1-23(2,3)31-22(27)25-8-6-24(7-9-25)20-16-12-18(29-5)17(28-4)11-14(16)10-15-13-30-21(26)19(15)20/h10-12H,6-9,13H2,1-5H3
InChIKeyRATAPSSTZKCGPP-UHFFFAOYSA-N
XLogP3.58
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)piperazine-1-carboxylate with MolForge

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Related Compounds

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CID 170729636
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CID 113077843
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CID 66693151
tert-butyl 4-(3-methoxy-2-pyridinyl)piperazine-1-carboxylate
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CID 69421037
tert-butyl 4-(6-ethoxy-7-methoxyquinazolin-4-yl)piperazine-1-carboxylate
CID 11429163
tert-butyl 4-[2-(4-fluorophenyl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
CID 88563088
tert-butyl 4-[3-[[6-(1-hydroxy-5,6-dimethoxyisoindol-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
CID 91507272
[6-chloro-3-methoxy-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-7-yl]boronic acid
CID 142602607
tert-butyl 4-(4-amino-2,6-dichlorophenyl)piperazine-1-carboxylate
CID 18007686
tert-butyl 4-[6-(6-methoxyisoquinolin-7-yl)pyridazin-3-yl]piperazine-1-carboxylate
CID 131748432
tert-butyl 4-[(Z)-4-(6-methoxy-3-oxo-1-benzofuran-7-yl)but-3-enyl]piperazine-1-carboxylate
CID 86682057

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)piperazine-1-carboxylate (CID 171059417) is tert-butyl 4-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)piperazine-1-carboxylate is COc1cc2cc3c(c(N4CCN(C(=O)OC(C)(C)C)CC4)c2cc1OC)C(=O)OC3.
What is the InChIKey of tert-butyl 4-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)piperazine-1-carboxylate?
The InChIKey is RATAPSSTZKCGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O6/c1-23(2,3)31-22(27)25-8-6-24(7-9-25)20-16-12-18(29-5)17(28-4)11-14(16)10-15-13-30-21(26)19(15)20/h10-12H,6-9,13H2,1-5H3.
What are the key properties of tert-butyl 4-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)piperazine-1-carboxylate?
tert-butyl 4-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)piperazine-1-carboxylate has a molecular weight of 428.49 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 171059417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).