(4S)-1-cyclohexyl-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one

C21H28N4O4 — CID 7345959

IUPAC(4S)-1-cyclohexyl-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
SMILESO=C([C@H]1CC(=O)N(C2CCCCC2)C1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H28N4O4/c26-20-14-16(15-24(20)18-4-2-1-3-5-18)21(27)23-12-10-22(11-13-23)17-6-8-19(9-7-17)25(28)29/h6-9,16,18H,1-5,10-15H2/t16-/m0/s1
InChIKeyCFEXYPFSZPVBLU-INIZCTEOSA-N
MW400.48 g/mol
LogP2.42
Rot. Bonds4

About (4S)-1-cyclohexyl-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one

(4S)-1-cyclohexyl-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one (PubChem CID 7345959) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is (4S)-1-cyclohexyl-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-cyclohexyl-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
PubChem CID7345959
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name(4S)-1-cyclohexyl-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
SMILESO=C([C@H]1CC(=O)N(C2CCCCC2)C1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H28N4O4/c26-20-14-16(15-24(20)18-4-2-1-3-5-18)21(27)23-12-10-22(11-13-23)17-6-8-19(9-7-17)25(28)29/h6-9,16,18H,1-5,10-15H2/t16-/m0/s1
InChIKeyCFEXYPFSZPVBLU-INIZCTEOSA-N
XLogP2.42
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-cyclohexyl-4-(4-phenylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 2986614
1-cycloheptyl-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 113185530
(4S)-1-tert-butyl-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 8549336
(4R)-4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-cyclopentylpyrrolidin-2-one
CID 27536013
1-cyclohexyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 4251317
5-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 4234003
1-cyclopentyl-4-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 79403206
(4S)-1-cyclopentyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 9364634
(4R)-1-cyclopentyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 9364632
(4S)-4-(4-benzoylpiperazine-1-carbonyl)-1-cyclopentylpyrrolidin-2-one
CID 51565669
[4-(4-nitrophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 2861887
1-cyclopentyl-4-(3-hydroxyazetidine-1-carbonyl)pyrrolidin-2-one
CID 55179169

Frequently Asked Questions

What is the IUPAC name of (4S)-1-cyclohexyl-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of (4S)-1-cyclohexyl-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one (CID 7345959) is (4S)-1-cyclohexyl-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-1-cyclohexyl-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for (4S)-1-cyclohexyl-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one is O=C([C@H]1CC(=O)N(C2CCCCC2)C1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of (4S)-1-cyclohexyl-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The InChIKey is CFEXYPFSZPVBLU-INIZCTEOSA-N. The full InChI is InChI=1S/C21H28N4O4/c26-20-14-16(15-24(20)18-4-2-1-3-5-18)21(27)23-12-10-22(11-13-23)17-6-8-19(9-7-17)25(28)29/h6-9,16,18H,1-5,10-15H2/t16-/m0/s1.
What are the key properties of (4S)-1-cyclohexyl-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one?
(4S)-1-cyclohexyl-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 400.48 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-cyclohexyl-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 7345959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).