tert-butyl 4-[2-[2-(1,3-benzodioxol-5-yl)ethyl]-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl]piperazine-1-carboxylate

C30H30N4O8 — CID 162661681

IUPACtert-butyl 4-[2-[2-(1,3-benzodioxol-5-yl)ethyl]-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2c([N+](=O)[O-])cc3c4c(cccc24)C(=O)N(CCc2ccc4c(c2)OCO4)C3=O)CC1
InChIInChI=1S/C30H30N4O8/c1-30(2,3)42-29(37)32-13-11-31(12-14-32)26-19-5-4-6-20-25(19)21(16-22(26)34(38)39)28(36)33(27(20)35)10-9-18-7-8-23-24(15-18)41-17-40-23/h4-8,15-16H,9-14,17H2,1-3H3
InChIKeyQJZLEYQGJUAHPE-UHFFFAOYSA-N
MW574.59 g/mol
LogP4.37
Rot. Bonds5

About tert-butyl 4-[2-[2-(1,3-benzodioxol-5-yl)ethyl]-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl]piperazine-1-carboxylate

tert-butyl 4-[2-[2-(1,3-benzodioxol-5-yl)ethyl]-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl]piperazine-1-carboxylate (PubChem CID 162661681) has the molecular formula C30H30N4O8 and a molecular weight of 574.59 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-(1,3-benzodioxol-5-yl)ethyl]-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[2-(1,3-benzodioxol-5-yl)ethyl]-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl]piperazine-1-carboxylate
PubChem CID162661681
Molecular FormulaC30H30N4O8
Molecular Weight574.59 g/mol
Exact Mass574.21
IUPAC Nametert-butyl 4-[2-[2-(1,3-benzodioxol-5-yl)ethyl]-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2c([N+](=O)[O-])cc3c4c(cccc24)C(=O)N(CCc2ccc4c(c2)OCO4)C3=O)CC1
InChIInChI=1S/C30H30N4O8/c1-30(2,3)42-29(37)32-13-11-31(12-14-32)26-19-5-4-6-20-25(19)21(16-22(26)34(38)39)28(36)33(27(20)35)10-9-18-7-8-23-24(15-18)41-17-40-23/h4-8,15-16H,9-14,17H2,1-3H3
InChIKeyQJZLEYQGJUAHPE-UHFFFAOYSA-N
XLogP4.37
TPSA131.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.59
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-(1,3-benzodioxol-5-yl)ethyl]-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[2-(1,3-benzodioxol-5-yl)ethyl]-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl]piperazine-1-carboxylate (CID 162661681) is tert-butyl 4-[2-[2-(1,3-benzodioxol-5-yl)ethyl]-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[2-(1,3-benzodioxol-5-yl)ethyl]-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[2-(1,3-benzodioxol-5-yl)ethyl]-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2c([N+](=O)[O-])cc3c4c(cccc24)C(=O)N(CCc2ccc4c(c2)OCO4)C3=O)CC1.
What is the InChIKey of tert-butyl 4-[2-[2-(1,3-benzodioxol-5-yl)ethyl]-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl]piperazine-1-carboxylate?
The InChIKey is QJZLEYQGJUAHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O8/c1-30(2,3)42-29(37)32-13-11-31(12-14-32)26-19-5-4-6-20-25(19)21(16-22(26)34(38)39)28(36)33(27(20)35)10-9-18-7-8-23-24(15-18)41-17-40-23/h4-8,15-16H,9-14,17H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[2-(1,3-benzodioxol-5-yl)ethyl]-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl]piperazine-1-carboxylate?
tert-butyl 4-[2-[2-(1,3-benzodioxol-5-yl)ethyl]-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl]piperazine-1-carboxylate has a molecular weight of 574.59 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[2-(1,3-benzodioxol-5-yl)ethyl]-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl]piperazine-1-carboxylate is sourced from PubChem (CID 162661681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).