[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-(4-quinoxalin-2-ylpiperazin-1-yl)methanone

C24H27N7O3 — CID 108741361

IUPAC[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-(4-quinoxalin-2-ylpiperazin-1-yl)methanone
SMILESCN1CCN(c2ccc(C(=O)N3CCN(c4cnc5ccccc5n4)CC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C24H27N7O3/c1-27-8-10-28(11-9-27)21-7-6-18(16-22(21)31(33)34)24(32)30-14-12-29(13-15-30)23-17-25-19-4-2-3-5-20(19)26-23/h2-7,16-17H,8-15H2,1H3
InChIKeyZUWAMMAXVANNTE-UHFFFAOYSA-N
MW461.53 g/mol
LogP2.25
Rot. Bonds4

About [4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-(4-quinoxalin-2-ylpiperazin-1-yl)methanone

[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-(4-quinoxalin-2-ylpiperazin-1-yl)methanone (PubChem CID 108741361) has the molecular formula C24H27N7O3 and a molecular weight of 461.53 g/mol. Its IUPAC name is [4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-(4-quinoxalin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-(4-quinoxalin-2-ylpiperazin-1-yl)methanone
PubChem CID108741361
Molecular FormulaC24H27N7O3
Molecular Weight461.53 g/mol
Exact Mass461.22
IUPAC Name[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-(4-quinoxalin-2-ylpiperazin-1-yl)methanone
SMILESCN1CCN(c2ccc(C(=O)N3CCN(c4cnc5ccccc5n4)CC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C24H27N7O3/c1-27-8-10-28(11-9-27)21-7-6-18(16-22(21)31(33)34)24(32)30-14-12-29(13-15-30)23-17-25-19-4-2-3-5-20(19)26-23/h2-7,16-17H,8-15H2,1H3
InChIKeyZUWAMMAXVANNTE-UHFFFAOYSA-N
XLogP2.25
TPSA98.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 52.25
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'}

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Related Compounds

[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-piperidin-1-ylmethanone
CID 17431581
[4-(2-methoxyphenyl)piperazin-1-yl]-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methanone
CID 110839312
(3,4-dimethylphenyl)-(4-quinoxalin-2-ylpiperazin-1-yl)methanone
CID 108741382
(3-nitro-4-pyrrolidin-1-ylphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 42023060
(4-propan-2-ylphenyl)-(4-quinoxalin-2-ylpiperazin-1-yl)methanone
CID 36724322
(3,4-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 59139090
[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 24680542
[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 108731798
[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 108736884
(4-morpholin-4-yl-3-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 108736706
[4-[4-(4-methylbenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 60505996
(4-methyl-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 878223

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-(4-quinoxalin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-(4-quinoxalin-2-ylpiperazin-1-yl)methanone (CID 108741361) is [4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-(4-quinoxalin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-(4-quinoxalin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-(4-quinoxalin-2-ylpiperazin-1-yl)methanone is CN1CCN(c2ccc(C(=O)N3CCN(c4cnc5ccccc5n4)CC3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of [4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-(4-quinoxalin-2-ylpiperazin-1-yl)methanone?
The InChIKey is ZUWAMMAXVANNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O3/c1-27-8-10-28(11-9-27)21-7-6-18(16-22(21)31(33)34)24(32)30-14-12-29(13-15-30)23-17-25-19-4-2-3-5-20(19)26-23/h2-7,16-17H,8-15H2,1H3.
What are the key properties of [4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-(4-quinoxalin-2-ylpiperazin-1-yl)methanone?
[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-(4-quinoxalin-2-ylpiperazin-1-yl)methanone has a molecular weight of 461.53 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-(4-quinoxalin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 108741361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).