tert-butyl N-[6-[[(5-nitrofuran-2-carbonyl)amino]carbamoyl]naphthalen-2-yl]carbamate

C21H20N4O7 — CID 11532247

IUPACtert-butyl N-[6-[[(5-nitrofuran-2-carbonyl)amino]carbamoyl]naphthalen-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc2cc(C(=O)NNC(=O)c3ccc([N+](=O)[O-])o3)ccc2c1
InChIInChI=1S/C21H20N4O7/c1-21(2,3)32-20(28)22-15-7-6-12-10-14(5-4-13(12)11-15)18(26)23-24-19(27)16-8-9-17(31-16)25(29)30/h4-11H,1-3H3,(H,22,28)(H,23,26)(H,24,27)
InChIKeyAISHFYHDNZVDRP-UHFFFAOYSA-N
MW440.41 g/mol
LogP3.76
Rot. Bonds4

About tert-butyl N-[6-[[(5-nitrofuran-2-carbonyl)amino]carbamoyl]naphthalen-2-yl]carbamate

tert-butyl N-[6-[[(5-nitrofuran-2-carbonyl)amino]carbamoyl]naphthalen-2-yl]carbamate (PubChem CID 11532247) has the molecular formula C21H20N4O7 and a molecular weight of 440.41 g/mol. Its IUPAC name is tert-butyl N-[6-[[(5-nitrofuran-2-carbonyl)amino]carbamoyl]naphthalen-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[[(5-nitrofuran-2-carbonyl)amino]carbamoyl]naphthalen-2-yl]carbamate
PubChem CID11532247
Molecular FormulaC21H20N4O7
Molecular Weight440.41 g/mol
Exact Mass440.13
IUPAC Nametert-butyl N-[6-[[(5-nitrofuran-2-carbonyl)amino]carbamoyl]naphthalen-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc2cc(C(=O)NNC(=O)c3ccc([N+](=O)[O-])o3)ccc2c1
InChIInChI=1S/C21H20N4O7/c1-21(2,3)32-20(28)22-15-7-6-12-10-14(5-4-13(12)11-15)18(26)23-24-19(27)16-8-9-17(31-16)25(29)30/h4-11H,1-3H3,(H,22,28)(H,23,26)(H,24,27)
InChIKeyAISHFYHDNZVDRP-UHFFFAOYSA-N
XLogP3.76
TPSA152.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[6-[[(5-nitrofuran-2-carbonyl)amino]carbamoyl]naphthalen-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[[(5-nitrofuran-2-carbonyl)amino]carbamoyl]naphthalen-2-yl]carbamate?
The IUPAC name of tert-butyl N-[6-[[(5-nitrofuran-2-carbonyl)amino]carbamoyl]naphthalen-2-yl]carbamate (CID 11532247) is tert-butyl N-[6-[[(5-nitrofuran-2-carbonyl)amino]carbamoyl]naphthalen-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[[(5-nitrofuran-2-carbonyl)amino]carbamoyl]naphthalen-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-[[(5-nitrofuran-2-carbonyl)amino]carbamoyl]naphthalen-2-yl]carbamate is CC(C)(C)OC(=O)Nc1ccc2cc(C(=O)NNC(=O)c3ccc([N+](=O)[O-])o3)ccc2c1.
What is the InChIKey of tert-butyl N-[6-[[(5-nitrofuran-2-carbonyl)amino]carbamoyl]naphthalen-2-yl]carbamate?
The InChIKey is AISHFYHDNZVDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O7/c1-21(2,3)32-20(28)22-15-7-6-12-10-14(5-4-13(12)11-15)18(26)23-24-19(27)16-8-9-17(31-16)25(29)30/h4-11H,1-3H3,(H,22,28)(H,23,26)(H,24,27).
What are the key properties of tert-butyl N-[6-[[(5-nitrofuran-2-carbonyl)amino]carbamoyl]naphthalen-2-yl]carbamate?
tert-butyl N-[6-[[(5-nitrofuran-2-carbonyl)amino]carbamoyl]naphthalen-2-yl]carbamate has a molecular weight of 440.41 g/mol, XLogP of 3.76, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[[(5-nitrofuran-2-carbonyl)amino]carbamoyl]naphthalen-2-yl]carbamate is sourced from PubChem (CID 11532247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).