(4-methoxyphenyl)-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]methanone

C23H22N4O4 — CID 133408833

IUPAC(4-methoxyphenyl)-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(-c4ccccc4)n3)CC2)cc1
InChIInChI=1S/C23H22N4O4/c1-31-19-9-7-18(8-10-19)23(28)26-15-13-25(14-16-26)21-12-11-20(27(29)30)22(24-21)17-5-3-2-4-6-17/h2-12H,13-16H2,1H3
InChIKeyNFBKDVNBIQHHDC-UHFFFAOYSA-N
MW418.45 g/mol
LogP3.63
Rot. Bonds5

About (4-methoxyphenyl)-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]methanone

(4-methoxyphenyl)-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]methanone (PubChem CID 133408833) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is (4-methoxyphenyl)-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-methoxyphenyl)-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]methanone
PubChem CID133408833
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name(4-methoxyphenyl)-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(-c4ccccc4)n3)CC2)cc1
InChIInChI=1S/C23H22N4O4/c1-31-19-9-7-18(8-10-19)23(28)26-15-13-25(14-16-26)21-12-11-20(27(29)30)22(24-21)17-5-3-2-4-6-17/h2-12H,13-16H2,1H3
InChIKeyNFBKDVNBIQHHDC-UHFFFAOYSA-N
XLogP3.63
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.63
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'}

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Related Compounds

N,N-dimethyl-4-(5-nitro-6-phenyl-2-pyridinyl)piperazine-1-carboxamide
CID 133409262
[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 133409452
1-methyl-4-(5-nitro-6-phenyl-2-pyridinyl)piperazine
CID 133407191
2-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]acetamide
CID 133408202
[4-(4-methoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 3150576
(4-methoxyphenyl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 2942927
(4-methoxyphenyl)-[4-(6-piperidin-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 7292395
4-(5-nitro-6-phenyl-2-pyridinyl)morpholine
CID 133407232
[4-(4-methoxybenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 1147872
1-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 133409312
[4-(4-methoxyphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 806461
2-[5-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-nitrophenyl]-4-(4-methylphenyl)phthalazin-1-one
CID 2951771

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]methanone?
The IUPAC name of (4-methoxyphenyl)-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]methanone (CID 133408833) is (4-methoxyphenyl)-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-methoxyphenyl)-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]methanone?
The canonical SMILES for (4-methoxyphenyl)-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]methanone is COc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(-c4ccccc4)n3)CC2)cc1.
What is the InChIKey of (4-methoxyphenyl)-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]methanone?
The InChIKey is NFBKDVNBIQHHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-31-19-9-7-18(8-10-19)23(28)26-15-13-25(14-16-26)21-12-11-20(27(29)30)22(24-21)17-5-3-2-4-6-17/h2-12H,13-16H2,1H3.
What are the key properties of (4-methoxyphenyl)-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]methanone?
(4-methoxyphenyl)-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]methanone has a molecular weight of 418.45 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]methanone is sourced from PubChem (CID 133408833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).