[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-nitrophenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

C30H33N5O6 — CID 5187660

IUPAC[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-nitrophenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2cc(C(=O)N3CCN(c4ccccc4OC)CC3)cc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C30H33N5O6/c1-40-27-9-5-3-7-25(27)31-11-15-33(16-12-31)29(36)22-19-23(21-24(20-22)35(38)39)30(37)34-17-13-32(14-18-34)26-8-4-6-10-28(26)41-2/h3-10,19-21H,11-18H2,1-2H3
InChIKeyNVJTURWMVKAVFR-UHFFFAOYSA-N
MW559.62 g/mol
LogP3.54
Rot. Bonds7

About [3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-nitrophenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-nitrophenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 5187660) has the molecular formula C30H33N5O6 and a molecular weight of 559.62 g/mol. Its IUPAC name is [3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-nitrophenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-nitrophenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID5187660
Molecular FormulaC30H33N5O6
Molecular Weight559.62 g/mol
Exact Mass559.24
IUPAC Name[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-nitrophenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2cc(C(=O)N3CCN(c4ccccc4OC)CC3)cc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C30H33N5O6/c1-40-27-9-5-3-7-25(27)31-11-15-33(16-12-31)29(36)22-19-23(21-24(20-22)35(38)39)30(37)34-17-13-32(14-18-34)26-8-4-6-10-28(26)41-2/h3-10,19-21H,11-18H2,1-2H3
InChIKeyNVJTURWMVKAVFR-UHFFFAOYSA-N
XLogP3.54
TPSA108.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.62
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-nitrophenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone 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-(2-methoxyphenyl)piperazin-1-yl]-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methanone
CID 110839312
(3,5-dinitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 2496852
(3,5-dimethoxy-4-methylphenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 34890492
(3,5-dichloro-4-methoxyphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 9034132
ethyl 3-nitro-5-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate
CID 46563052
(4-methoxy-3-nitrophenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 27825582
(3,4-dihydroxyphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 113199237
[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4116089
[4-(2-ethoxyphenyl)piperazin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 7922217
ethyl 3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-nitrobenzoate
CID 34864834
[4-(3,5-dinitrobenzoyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 554389
azanium 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-nitrobenzoate
CID 132797537

Frequently Asked Questions

What is the IUPAC name of [3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-nitrophenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-nitrophenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (CID 5187660) is [3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-nitrophenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-nitrophenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-nitrophenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is COc1ccccc1N1CCN(C(=O)c2cc(C(=O)N3CCN(c4ccccc4OC)CC3)cc([N+](=O)[O-])c2)CC1.
What is the InChIKey of [3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-nitrophenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is NVJTURWMVKAVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O6/c1-40-27-9-5-3-7-25(27)31-11-15-33(16-12-31)29(36)22-19-23(21-24(20-22)35(38)39)30(37)34-17-13-32(14-18-34)26-8-4-6-10-28(26)41-2/h3-10,19-21H,11-18H2,1-2H3.
What are the key properties of [3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-nitrophenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-nitrophenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 559.62 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-nitrophenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 5187660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).