(3-methoxyphenyl)-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]methanone

C25H30N4O5 — CID 55574383

IUPAC(3-methoxyphenyl)-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]methanone
SMILESCOc1cccc(C(=O)N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCC(C)CC3)CC2)c1
InChIInChI=1S/C25H30N4O5/c1-18-8-10-26(11-9-18)23-7-6-20(29(32)33)17-22(23)25(31)28-14-12-27(13-15-28)24(30)19-4-3-5-21(16-19)34-2/h3-7,16-18H,8-15H2,1-2H3
InChIKeyGYJJIWXRYBWLSL-UHFFFAOYSA-N
MW466.54 g/mol
LogP3.44
Rot. Bonds5

About (3-methoxyphenyl)-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]methanone

(3-methoxyphenyl)-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]methanone (PubChem CID 55574383) has the molecular formula C25H30N4O5 and a molecular weight of 466.54 g/mol. Its IUPAC name is (3-methoxyphenyl)-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-methoxyphenyl)-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]methanone
PubChem CID55574383
Molecular FormulaC25H30N4O5
Molecular Weight466.54 g/mol
Exact Mass466.22
IUPAC Name(3-methoxyphenyl)-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]methanone
SMILESCOc1cccc(C(=O)N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCC(C)CC3)CC2)c1
InChIInChI=1S/C25H30N4O5/c1-18-8-10-26(11-9-18)23-7-6-20(29(32)33)17-22(23)25(31)28-14-12-27(13-15-28)24(30)19-4-3-5-21(16-19)34-2/h3-7,16-18H,8-15H2,1-2H3
InChIKeyGYJJIWXRYBWLSL-UHFFFAOYSA-N
XLogP3.44
TPSA96.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(3-methoxybenzoyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 36724756
[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 55574519
(4-methylpiperidin-1-yl)-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 51143218
(3-methoxyphenyl)-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]methanone
CID 113079051
2-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 31428060
(4-methylpiperidin-1-yl)-(3-nitrophenyl)methanone
CID 711512
3-methoxybenzoic acid;(3-methoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 17368444
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone
CID 38376096
(3-hydroxypiperidin-1-yl)-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone
CID 110878627
(3-chlorophenyl)-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]methanone
CID 55545692
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 2880547
2-(1H-indol-3-yl)-1-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]ethanone
CID 55809775

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]methanone?
The IUPAC name of (3-methoxyphenyl)-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]methanone (CID 55574383) is (3-methoxyphenyl)-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-methoxyphenyl)-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]methanone?
The canonical SMILES for (3-methoxyphenyl)-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]methanone is COc1cccc(C(=O)N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCC(C)CC3)CC2)c1.
What is the InChIKey of (3-methoxyphenyl)-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]methanone?
The InChIKey is GYJJIWXRYBWLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O5/c1-18-8-10-26(11-9-18)23-7-6-20(29(32)33)17-22(23)25(31)28-14-12-27(13-15-28)24(30)19-4-3-5-21(16-19)34-2/h3-7,16-18H,8-15H2,1-2H3.
What are the key properties of (3-methoxyphenyl)-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]methanone?
(3-methoxyphenyl)-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]methanone has a molecular weight of 466.54 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]methanone is sourced from PubChem (CID 55574383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).