(3S)-1-(3,4-dimethoxyphenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one

C20H21N3O6 — CID 93322608

IUPAC(3S)-1-(3,4-dimethoxyphenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one
SMILESCOc1ccc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H](C)C2=O)cc1OC
InChIInChI=1S/C20H21N3O6/c1-13-19(24)22(16-8-9-17(28-2)18(12-16)29-3)11-10-21(13)20(25)14-4-6-15(7-5-14)23(26)27/h4-9,12-13H,10-11H2,1-3H3/t13-/m0/s1
InChIKeyKDIQJNBFKZXZAF-ZDUSSCGKSA-N
MW399.40 g/mol
LogP2.49
Rot. Bonds5

About (3S)-1-(3,4-dimethoxyphenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one

(3S)-1-(3,4-dimethoxyphenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one (PubChem CID 93322608) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is (3S)-1-(3,4-dimethoxyphenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-1-(3,4-dimethoxyphenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one
PubChem CID93322608
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name(3S)-1-(3,4-dimethoxyphenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one
SMILESCOc1ccc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H](C)C2=O)cc1OC
InChIInChI=1S/C20H21N3O6/c1-13-19(24)22(16-8-9-17(28-2)18(12-16)29-3)11-10-21(13)20(25)14-4-6-15(7-5-14)23(26)27/h4-9,12-13H,10-11H2,1-3H3/t13-/m0/s1
InChIKeyKDIQJNBFKZXZAF-ZDUSSCGKSA-N
XLogP2.49
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.49
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

1-(3-methoxyphenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one
CID 46036257
(3S)-4-(4-bromobenzoyl)-1-(3,4-dimethoxyphenyl)-3-methylpiperazin-2-one
CID 93322610
(3S)-3-methyl-1-(3-methylphenyl)-4-(4-nitrobenzoyl)piperazin-2-one
CID 93290707
(3R)-3-methyl-1-(4-nitrophenyl)-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one
CID 93322737
(3R)-1-(3,4-dimethoxyphenyl)-3-methyl-4-(3-methylbenzoyl)piperazin-2-one
CID 93292424
(3R)-4-(3-chlorobenzoyl)-1-(3,4-dimethoxyphenyl)-3-methylpiperazin-2-one
CID 93322613
1-(3,4-dimethoxyphenyl)-4-(3-fluorobenzoyl)-3-methylpiperazin-2-one
CID 24719545
4-(cyclopropanecarbonyl)-1-(3,4-dimethoxyphenyl)-3-methylpiperazin-2-one
CID 24715846
(3S)-3-methyl-1-(2-methylphenyl)-4-(4-nitrobenzoyl)piperazin-2-one
CID 93322052
(3R)-1-(2,4-dichlorophenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one
CID 93322651
4-(3,4-dimethoxyphenyl)-2-methyl-3-oxo-N-propan-2-ylpiperazine-1-carboxamide
CID 24716696
(3S)-1-(3,4-dimethoxyphenyl)-3-methyl-4-(3-phenylpropanoyl)piperazin-2-one
CID 93322248

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3,4-dimethoxyphenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one?
The IUPAC name of (3S)-1-(3,4-dimethoxyphenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one (CID 93322608) is (3S)-1-(3,4-dimethoxyphenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one.
What is the SMILES notation for (3S)-1-(3,4-dimethoxyphenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one?
The canonical SMILES for (3S)-1-(3,4-dimethoxyphenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one is COc1ccc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H](C)C2=O)cc1OC.
What is the InChIKey of (3S)-1-(3,4-dimethoxyphenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one?
The InChIKey is KDIQJNBFKZXZAF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21N3O6/c1-13-19(24)22(16-8-9-17(28-2)18(12-16)29-3)11-10-21(13)20(25)14-4-6-15(7-5-14)23(26)27/h4-9,12-13H,10-11H2,1-3H3/t13-/m0/s1.
What are the key properties of (3S)-1-(3,4-dimethoxyphenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one?
(3S)-1-(3,4-dimethoxyphenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one has a molecular weight of 399.40 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3,4-dimethoxyphenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one is sourced from PubChem (CID 93322608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).