1-[4-[4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-2-nitrophenyl]piperazin-1-yl]ethanone

C24H28N4O5 — CID 55495228

IUPAC1-[4-[4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-2-nitrophenyl]piperazin-1-yl]ethanone
SMILESCOc1cccc(C2CCCN2C(=O)c2ccc(N3CCN(C(C)=O)CC3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C24H28N4O5/c1-17(29)25-11-13-26(14-12-25)22-9-8-19(16-23(22)28(31)32)24(30)27-10-4-7-21(27)18-5-3-6-20(15-18)33-2/h3,5-6,8-9,15-16,21H,4,7,10-14H2,1-2H3
InChIKeyBAVGXRPBLFFNDI-UHFFFAOYSA-N
MW452.51 g/mol
LogP3.25
Rot. Bonds5

About 1-[4-[4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-2-nitrophenyl]piperazin-1-yl]ethanone

1-[4-[4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-2-nitrophenyl]piperazin-1-yl]ethanone (PubChem CID 55495228) has the molecular formula C24H28N4O5 and a molecular weight of 452.51 g/mol. Its IUPAC name is 1-[4-[4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-2-nitrophenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-2-nitrophenyl]piperazin-1-yl]ethanone
PubChem CID55495228
Molecular FormulaC24H28N4O5
Molecular Weight452.51 g/mol
Exact Mass452.21
IUPAC Name1-[4-[4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-2-nitrophenyl]piperazin-1-yl]ethanone
SMILESCOc1cccc(C2CCCN2C(=O)c2ccc(N3CCN(C(C)=O)CC3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C24H28N4O5/c1-17(29)25-11-13-26(14-12-25)22-9-8-19(16-23(22)28(31)32)24(30)27-10-4-7-21(27)18-5-3-6-20(15-18)33-2/h3,5-6,8-9,15-16,21H,4,7,10-14H2,1-2H3
InChIKeyBAVGXRPBLFFNDI-UHFFFAOYSA-N
XLogP3.25
TPSA96.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.25
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

[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 51648656
[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]methanone
CID 25415500
[4-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 36724783
methyl 4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]benzoate
CID 51318465
[2-(4-methoxyphenyl)pyrrolidin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 46635205
(4-methoxy-3-nitrophenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 51253887
(3-chloro-4-pyrrolidin-1-ylphenyl)-[2-(3-methoxyphenyl)azetidin-1-yl]methanone
CID 131949881
[2-(3-methoxyphenyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 42934876
[2-(4-methoxyphenyl)pyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 112766762
[2-(3-methoxyphenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 46700033
bis[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 174863821
1-[4-(4-acetylpiperazin-1-yl)-3-nitrobenzoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 55670396

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-2-nitrophenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-2-nitrophenyl]piperazin-1-yl]ethanone (CID 55495228) is 1-[4-[4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-2-nitrophenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-2-nitrophenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-2-nitrophenyl]piperazin-1-yl]ethanone is COc1cccc(C2CCCN2C(=O)c2ccc(N3CCN(C(C)=O)CC3)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 1-[4-[4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-2-nitrophenyl]piperazin-1-yl]ethanone?
The InChIKey is BAVGXRPBLFFNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O5/c1-17(29)25-11-13-26(14-12-25)22-9-8-19(16-23(22)28(31)32)24(30)27-10-4-7-21(27)18-5-3-6-20(15-18)33-2/h3,5-6,8-9,15-16,21H,4,7,10-14H2,1-2H3.
What are the key properties of 1-[4-[4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-2-nitrophenyl]piperazin-1-yl]ethanone?
1-[4-[4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-2-nitrophenyl]piperazin-1-yl]ethanone has a molecular weight of 452.51 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-2-nitrophenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 55495228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).