methyl 5-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-nitrobenzoate

C23H21N3O5 — CID 36726166

IUPACmethyl 5-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-nitrobenzoate
SMILESCOC(=O)c1cc(N2CCN(C(=O)c3cccc4ccccc34)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C23H21N3O5/c1-31-23(28)20-15-17(9-10-21(20)26(29)30)24-11-13-25(14-12-24)22(27)19-8-4-6-16-5-2-3-7-18(16)19/h2-10,15H,11-14H2,1H3
InChIKeyQNBQHYKBUTXHEQ-UHFFFAOYSA-N
MW419.44 g/mol
LogP3.50
Rot. Bonds4

About methyl 5-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-nitrobenzoate

methyl 5-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-nitrobenzoate (PubChem CID 36726166) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is methyl 5-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-nitrobenzoate
PubChem CID36726166
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Namemethyl 5-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-nitrobenzoate
SMILESCOC(=O)c1cc(N2CCN(C(=O)c3cccc4ccccc34)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C23H21N3O5/c1-31-23(28)20-15-17(9-10-21(20)26(29)30)24-11-13-25(14-12-24)22(27)19-8-4-6-16-5-2-3-7-18(16)19/h2-10,15H,11-14H2,1H3
InChIKeyQNBQHYKBUTXHEQ-UHFFFAOYSA-N
XLogP3.50
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-nitrobenzoate 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

naphthalen-1-yl-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 5174506
naphthalen-1-yl-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]methanone
CID 2933750
methyl 5-[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-nitrobenzoate
CID 133391198
methyl 5-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-2-nitrobenzoate
CID 36530475
4-(4-methoxycarbonyl-3-nitrophenyl)piperazine-1-carboxylic acid
CID 138505197
[4-(3-chlorophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone
CID 739922
4-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-nitrobenzamide
CID 25337134
methyl 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-nitrobenzoate
CID 25349495
methyl 2-[[5-(4-acetylpiperazin-1-yl)-2-nitrobenzoyl]amino]acetate
CID 122603565
[4-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 36726079
[4-[3-(benzylamino)-4-nitrophenyl]piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 2902474
(5-chloro-2-nitrophenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 9089060

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-nitrobenzoate?
The IUPAC name of methyl 5-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-nitrobenzoate (CID 36726166) is methyl 5-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-nitrobenzoate.
What is the SMILES notation for methyl 5-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-nitrobenzoate?
The canonical SMILES for methyl 5-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-nitrobenzoate is COC(=O)c1cc(N2CCN(C(=O)c3cccc4ccccc34)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 5-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-nitrobenzoate?
The InChIKey is QNBQHYKBUTXHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-31-23(28)20-15-17(9-10-21(20)26(29)30)24-11-13-25(14-12-24)22(27)19-8-4-6-16-5-2-3-7-18(16)19/h2-10,15H,11-14H2,1H3.
What are the key properties of methyl 5-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-nitrobenzoate?
methyl 5-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-nitrobenzoate has a molecular weight of 419.44 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-nitrobenzoate is sourced from PubChem (CID 36726166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).