(6S)-4-(4-methoxybenzoyl)-1-[(3-nitrophenyl)methyl]-6-(2-phenylethyl)piperazin-2-one

C27H27N3O5 — CID 122601018

IUPAC(6S)-4-(4-methoxybenzoyl)-1-[(3-nitrophenyl)methyl]-6-(2-phenylethyl)piperazin-2-one
SMILESCOc1ccc(C(=O)N2CC(=O)N(Cc3cccc([N+](=O)[O-])c3)[C@@H](CCc3ccccc3)C2)cc1
InChIInChI=1S/C27H27N3O5/c1-35-25-14-11-22(12-15-25)27(32)28-18-24(13-10-20-6-3-2-4-7-20)29(26(31)19-28)17-21-8-5-9-23(16-21)30(33)34/h2-9,11-12,14-16,24H,10,13,17-19H2,1H3/t24-/m0/s1
InChIKeyAWMNYBXIRCUIAC-DEOSSOPVSA-N
MW473.53 g/mol
LogP4.09
Rot. Bonds8

About (6S)-4-(4-methoxybenzoyl)-1-[(3-nitrophenyl)methyl]-6-(2-phenylethyl)piperazin-2-one

(6S)-4-(4-methoxybenzoyl)-1-[(3-nitrophenyl)methyl]-6-(2-phenylethyl)piperazin-2-one (PubChem CID 122601018) has the molecular formula C27H27N3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is (6S)-4-(4-methoxybenzoyl)-1-[(3-nitrophenyl)methyl]-6-(2-phenylethyl)piperazin-2-one.

Molecular Properties

Compound Name(6S)-4-(4-methoxybenzoyl)-1-[(3-nitrophenyl)methyl]-6-(2-phenylethyl)piperazin-2-one
PubChem CID122601018
Molecular FormulaC27H27N3O5
Molecular Weight473.53 g/mol
Exact Mass473.20
IUPAC Name(6S)-4-(4-methoxybenzoyl)-1-[(3-nitrophenyl)methyl]-6-(2-phenylethyl)piperazin-2-one
SMILESCOc1ccc(C(=O)N2CC(=O)N(Cc3cccc([N+](=O)[O-])c3)[C@@H](CCc3ccccc3)C2)cc1
InChIInChI=1S/C27H27N3O5/c1-35-25-14-11-22(12-15-25)27(32)28-18-24(13-10-20-6-3-2-4-7-20)29(26(31)19-28)17-21-8-5-9-23(16-21)30(33)34/h2-9,11-12,14-16,24H,10,13,17-19H2,1H3/t24-/m0/s1
InChIKeyAWMNYBXIRCUIAC-DEOSSOPVSA-N
XLogP4.09
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 54.09
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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Frequently Asked Questions

What is the IUPAC name of (6S)-4-(4-methoxybenzoyl)-1-[(3-nitrophenyl)methyl]-6-(2-phenylethyl)piperazin-2-one?
The IUPAC name of (6S)-4-(4-methoxybenzoyl)-1-[(3-nitrophenyl)methyl]-6-(2-phenylethyl)piperazin-2-one (CID 122601018) is (6S)-4-(4-methoxybenzoyl)-1-[(3-nitrophenyl)methyl]-6-(2-phenylethyl)piperazin-2-one.
What is the SMILES notation for (6S)-4-(4-methoxybenzoyl)-1-[(3-nitrophenyl)methyl]-6-(2-phenylethyl)piperazin-2-one?
The canonical SMILES for (6S)-4-(4-methoxybenzoyl)-1-[(3-nitrophenyl)methyl]-6-(2-phenylethyl)piperazin-2-one is COc1ccc(C(=O)N2CC(=O)N(Cc3cccc([N+](=O)[O-])c3)[C@@H](CCc3ccccc3)C2)cc1.
What is the InChIKey of (6S)-4-(4-methoxybenzoyl)-1-[(3-nitrophenyl)methyl]-6-(2-phenylethyl)piperazin-2-one?
The InChIKey is AWMNYBXIRCUIAC-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H27N3O5/c1-35-25-14-11-22(12-15-25)27(32)28-18-24(13-10-20-6-3-2-4-7-20)29(26(31)19-28)17-21-8-5-9-23(16-21)30(33)34/h2-9,11-12,14-16,24H,10,13,17-19H2,1H3/t24-/m0/s1.
What are the key properties of (6S)-4-(4-methoxybenzoyl)-1-[(3-nitrophenyl)methyl]-6-(2-phenylethyl)piperazin-2-one?
(6S)-4-(4-methoxybenzoyl)-1-[(3-nitrophenyl)methyl]-6-(2-phenylethyl)piperazin-2-one has a molecular weight of 473.53 g/mol, XLogP of 4.09, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-(4-methoxybenzoyl)-1-[(3-nitrophenyl)methyl]-6-(2-phenylethyl)piperazin-2-one is sourced from PubChem (CID 122601018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).