tert-butyl 4-[4-(4-nitro-1,3-dioxoindene-2-carbonyl)phenyl]piperazine-1-carboxylate

C25H25N3O7 — CID 20754883

IUPACtert-butyl 4-[4-(4-nitro-1,3-dioxoindene-2-carbonyl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)C3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc2)CC1
InChIInChI=1S/C25H25N3O7/c1-25(2,3)35-24(32)27-13-11-26(12-14-27)16-9-7-15(8-10-16)21(29)20-22(30)17-5-4-6-18(28(33)34)19(17)23(20)31/h4-10,20H,11-14H2,1-3H3
InChIKeyCODMOAUZHSAEMJ-UHFFFAOYSA-N
MW479.49 g/mol
LogP3.53
Rot. Bonds4

About tert-butyl 4-[4-(4-nitro-1,3-dioxoindene-2-carbonyl)phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-(4-nitro-1,3-dioxoindene-2-carbonyl)phenyl]piperazine-1-carboxylate (PubChem CID 20754883) has the molecular formula C25H25N3O7 and a molecular weight of 479.49 g/mol. Its IUPAC name is tert-butyl 4-[4-(4-nitro-1,3-dioxoindene-2-carbonyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(4-nitro-1,3-dioxoindene-2-carbonyl)phenyl]piperazine-1-carboxylate
PubChem CID20754883
Molecular FormulaC25H25N3O7
Molecular Weight479.49 g/mol
Exact Mass479.17
IUPAC Nametert-butyl 4-[4-(4-nitro-1,3-dioxoindene-2-carbonyl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)C3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc2)CC1
InChIInChI=1S/C25H25N3O7/c1-25(2,3)35-24(32)27-13-11-26(12-14-27)16-9-7-15(8-10-16)21(29)20-22(30)17-5-4-6-18(28(33)34)19(17)23(20)31/h4-10,20H,11-14H2,1-3H3
InChIKeyCODMOAUZHSAEMJ-UHFFFAOYSA-N
XLogP3.53
TPSA127.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 4-[4-(4-nitro-1,3-dioxoindene-2-carbonyl)phenyl]piperazine-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

4-nitro-2-(4-piperidin-1-ylbenzoyl)indene-1,3-dione
CID 21350065
tert-butyl 4-(3-nitro-4-sulfanylphenyl)piperazine-1-carboxylate
CID 135198671
tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate
CID 21136190
tert-butyl 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]piperazine-1-carboxylate
CID 168516136
tert-butyl 4-(4-carbonochloridoylphenyl)piperazine-1-carboxylate
CID 57439881
(2S)-2-acetyl-4-nitroindene-1,3-dione
CID 98043074
tert-butyl 4-(3-acetamido-4-nitrophenyl)piperazine-1-carboxylate
CID 166571535
4-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]methyl]-3-nitrobenzoic acid
CID 174372630
tert-butyl 4-(4-methoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
CID 66598073
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 73013087

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(4-nitro-1,3-dioxoindene-2-carbonyl)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(4-nitro-1,3-dioxoindene-2-carbonyl)phenyl]piperazine-1-carboxylate (CID 20754883) is tert-butyl 4-[4-(4-nitro-1,3-dioxoindene-2-carbonyl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(4-nitro-1,3-dioxoindene-2-carbonyl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(4-nitro-1,3-dioxoindene-2-carbonyl)phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)C3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-(4-nitro-1,3-dioxoindene-2-carbonyl)phenyl]piperazine-1-carboxylate?
The InChIKey is CODMOAUZHSAEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O7/c1-25(2,3)35-24(32)27-13-11-26(12-14-27)16-9-7-15(8-10-16)21(29)20-22(30)17-5-4-6-18(28(33)34)19(17)23(20)31/h4-10,20H,11-14H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(4-nitro-1,3-dioxoindene-2-carbonyl)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-(4-nitro-1,3-dioxoindene-2-carbonyl)phenyl]piperazine-1-carboxylate has a molecular weight of 479.49 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(4-nitro-1,3-dioxoindene-2-carbonyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 20754883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).