3-cyclopentyl-1-[4-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]propan-1-one

C23H32N4O4 — CID 30832943

IUPAC3-cyclopentyl-1-[4-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCC1CCCC1)N1CCN(C(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C23H32N4O4/c28-22(10-7-18-5-1-2-6-18)25-13-15-26(16-14-25)23(29)19-8-9-20(21(17-19)27(30)31)24-11-3-4-12-24/h8-9,17-18H,1-7,10-16H2
InChIKeyMXCPCLPZLSHQLH-UHFFFAOYSA-N
MW428.53 g/mol
LogP3.45
Rot. Bonds6

About 3-cyclopentyl-1-[4-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]propan-1-one

3-cyclopentyl-1-[4-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]propan-1-one (PubChem CID 30832943) has the molecular formula C23H32N4O4 and a molecular weight of 428.53 g/mol. Its IUPAC name is 3-cyclopentyl-1-[4-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-cyclopentyl-1-[4-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]propan-1-one
PubChem CID30832943
Molecular FormulaC23H32N4O4
Molecular Weight428.53 g/mol
Exact Mass428.24
IUPAC Name3-cyclopentyl-1-[4-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCC1CCCC1)N1CCN(C(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C23H32N4O4/c28-22(10-7-18-5-1-2-6-18)25-13-15-26(16-14-25)23(29)19-8-9-20(21(17-19)27(30)31)24-11-3-4-12-24/h8-9,17-18H,1-7,10-16H2
InChIKeyMXCPCLPZLSHQLH-UHFFFAOYSA-N
XLogP3.45
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-cyclopentyl-1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 9277284
1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide
CID 4845441
[(3S)-3-(hydroxymethyl)piperidin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 39950144
[4-(methylaminomethyl)piperidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride
CID 119543965
[4-[4-(azepan-1-yl)-3-nitrobenzoyl]piperazin-1-yl]-[(3S)-1,1-dioxothiolan-3-yl]methanone
CID 25328346
[4-(azepan-1-yl)-3-nitrophenyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 8779380
[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-piperidin-1-ylmethanone
CID 17431581
[4-(1-hydroxyethyl)piperidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 111429772
[4-(4-fluorophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 7494443
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 3661384
[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 4000572
[3-(methylaminomethyl)pyrrolidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride
CID 119539629

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-1-[4-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-cyclopentyl-1-[4-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]propan-1-one (CID 30832943) is 3-cyclopentyl-1-[4-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-cyclopentyl-1-[4-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-cyclopentyl-1-[4-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]propan-1-one is O=C(CCC1CCCC1)N1CCN(C(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 3-cyclopentyl-1-[4-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]propan-1-one?
The InChIKey is MXCPCLPZLSHQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O4/c28-22(10-7-18-5-1-2-6-18)25-13-15-26(16-14-25)23(29)19-8-9-20(21(17-19)27(30)31)24-11-3-4-12-24/h8-9,17-18H,1-7,10-16H2.
What are the key properties of 3-cyclopentyl-1-[4-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]propan-1-one?
3-cyclopentyl-1-[4-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]propan-1-one has a molecular weight of 428.53 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-1-[4-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 30832943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).