(3S)-4-benzyl-3-methyl-1-(4-methylbenzoyl)-3-prop-2-enylpiperazin-2-one;methane;prop-2-enyl 1-benzyl-2-methyl-4-(4-methylbenzoyl)-3-oxopiperazine-2-carboxylate

C48H56N4O6 — CID 160778487

IUPAC(3S)-4-benzyl-3-methyl-1-(4-methylbenzoyl)-3-prop-2-enylpiperazin-2-one;methane;prop-2-enyl 1-benzyl-2-methyl-4-(4-methylbenzoyl)-3-oxopiperazine-2-carboxylate
SMILESC.C=CCOC(=O)C1(C)C(=O)N(C(=O)c2ccc(C)cc2)CCN1Cc1ccccc1.C=CC[C@@]1(C)C(=O)N(C(=O)c2ccc(C)cc2)CCN1Cc1ccccc1
InChIInChI=1S/C24H26N2O4.C23H26N2O2.CH4/c1-4-16-30-23(29)24(3)22(28)26(21(27)20-12-10-18(2)11-13-20)15-14-25(24)17-19-8-6-5-7-9-19;1-4-14-23(3)22(27)25(21(26)20-12-10-18(2)11-13-20)16-15-24(23)17-19-8-6-5-7-9-19;/h4-13H,1,14-17H2,2-3H3;4-13H,1,14-17H2,2-3H3;1H4/t;23-;/m.0./s1
InChIKeySAGMUZHGPHYFJC-UUPOELIGSA-N
MW785.00 g/mol
LogP7.42
Rot. Bonds11

About (3S)-4-benzyl-3-methyl-1-(4-methylbenzoyl)-3-prop-2-enylpiperazin-2-one;methane;prop-2-enyl 1-benzyl-2-methyl-4-(4-methylbenzoyl)-3-oxopiperazine-2-carboxylate

(3S)-4-benzyl-3-methyl-1-(4-methylbenzoyl)-3-prop-2-enylpiperazin-2-one;methane;prop-2-enyl 1-benzyl-2-methyl-4-(4-methylbenzoyl)-3-oxopiperazine-2-carboxylate (PubChem CID 160778487) has the molecular formula C48H56N4O6 and a molecular weight of 785.00 g/mol. Its IUPAC name is (3S)-4-benzyl-3-methyl-1-(4-methylbenzoyl)-3-prop-2-enylpiperazin-2-one;methane;prop-2-enyl 1-benzyl-2-methyl-4-(4-methylbenzoyl)-3-oxopiperazine-2-carboxylate.

Molecular Properties

Compound Name(3S)-4-benzyl-3-methyl-1-(4-methylbenzoyl)-3-prop-2-enylpiperazin-2-one;methane;prop-2-enyl 1-benzyl-2-methyl-4-(4-methylbenzoyl)-3-oxopiperazine-2-carboxylate
PubChem CID160778487
Molecular FormulaC48H56N4O6
Molecular Weight785.00 g/mol
Exact Mass784.42
IUPAC Name(3S)-4-benzyl-3-methyl-1-(4-methylbenzoyl)-3-prop-2-enylpiperazin-2-one;methane;prop-2-enyl 1-benzyl-2-methyl-4-(4-methylbenzoyl)-3-oxopiperazine-2-carboxylate
SMILESC.C=CCOC(=O)C1(C)C(=O)N(C(=O)c2ccc(C)cc2)CCN1Cc1ccccc1.C=CC[C@@]1(C)C(=O)N(C(=O)c2ccc(C)cc2)CCN1Cc1ccccc1
InChIInChI=1S/C24H26N2O4.C23H26N2O2.CH4/c1-4-16-30-23(29)24(3)22(28)26(21(27)20-12-10-18(2)11-13-20)15-14-25(24)17-19-8-6-5-7-9-19;1-4-14-23(3)22(27)25(21(26)20-12-10-18(2)11-13-20)16-15-24(23)17-19-8-6-5-7-9-19;/h4-13H,1,14-17H2,2-3H3;4-13H,1,14-17H2,2-3H3;1H4/t;23-;/m.0./s1
InChIKeySAGMUZHGPHYFJC-UUPOELIGSA-N
XLogP7.42
TPSA107.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.00
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 2-O-prop-2-enyl 2-benzyl-4-(4-methylbenzoyl)-3-oxopiperazine-1,2-dicarboxylate
CID 159647203
4-(4-methoxybenzoyl)-2-methyl-3-oxo-2-prop-2-enylpiperazine-1-carboxylic acid
CID 154944625
(3S)-1-benzoyl-3-methyl-3-prop-2-enylpiperidin-2-one
CID 53495094
2-benzyl-4-(4-methoxybenzoyl)-3-oxo-2-prop-2-enylpiperazine-1-carboxylic acid
CID 154944654
prop-2-enyl 1-(4-methoxybenzoyl)-3-methyl-2-oxopiperidine-3-carboxylate
CID 53495095
[(3S)-4-benzyl-3-methyl-3-prop-2-enylpiperazin-1-yl]-(4-methoxyphenyl)methanone
CID 89317961
4-benzoyl-3-oxo-2-(phenylmethoxymethyl)-2-prop-2-enylpiperazine-1-carboxylic acid
CID 154944558
(3S)-1-(4-methoxybenzoyl)-3-methyl-3-prop-2-enylpiperidin-2-one
CID 53495098
(3R)-1-benzoyl-3-fluoro-3-prop-2-enylpiperidin-2-one
CID 53495123
ethyl 1-benzyl-2-methyl-3,5-dioxo-4-prop-2-enylpyrazolidine-4-carboxylate
CID 102589141
prop-2-enyl 4-benzoyl-2-(2-cyanoethyl)-3-oxomorpholine-2-carboxylate
CID 121263056
prop-2-enyl 1,4-dibenzoyl-2-methylpiperazine-2-carboxylate
CID 89318221

Frequently Asked Questions

What is the IUPAC name of (3S)-4-benzyl-3-methyl-1-(4-methylbenzoyl)-3-prop-2-enylpiperazin-2-one;methane;prop-2-enyl 1-benzyl-2-methyl-4-(4-methylbenzoyl)-3-oxopiperazine-2-carboxylate?
The IUPAC name of (3S)-4-benzyl-3-methyl-1-(4-methylbenzoyl)-3-prop-2-enylpiperazin-2-one;methane;prop-2-enyl 1-benzyl-2-methyl-4-(4-methylbenzoyl)-3-oxopiperazine-2-carboxylate (CID 160778487) is (3S)-4-benzyl-3-methyl-1-(4-methylbenzoyl)-3-prop-2-enylpiperazin-2-one;methane;prop-2-enyl 1-benzyl-2-methyl-4-(4-methylbenzoyl)-3-oxopiperazine-2-carboxylate.
What is the SMILES notation for (3S)-4-benzyl-3-methyl-1-(4-methylbenzoyl)-3-prop-2-enylpiperazin-2-one;methane;prop-2-enyl 1-benzyl-2-methyl-4-(4-methylbenzoyl)-3-oxopiperazine-2-carboxylate?
The canonical SMILES for (3S)-4-benzyl-3-methyl-1-(4-methylbenzoyl)-3-prop-2-enylpiperazin-2-one;methane;prop-2-enyl 1-benzyl-2-methyl-4-(4-methylbenzoyl)-3-oxopiperazine-2-carboxylate is C.C=CCOC(=O)C1(C)C(=O)N(C(=O)c2ccc(C)cc2)CCN1Cc1ccccc1.C=CC[C@@]1(C)C(=O)N(C(=O)c2ccc(C)cc2)CCN1Cc1ccccc1.
What is the InChIKey of (3S)-4-benzyl-3-methyl-1-(4-methylbenzoyl)-3-prop-2-enylpiperazin-2-one;methane;prop-2-enyl 1-benzyl-2-methyl-4-(4-methylbenzoyl)-3-oxopiperazine-2-carboxylate?
The InChIKey is SAGMUZHGPHYFJC-UUPOELIGSA-N. The full InChI is InChI=1S/C24H26N2O4.C23H26N2O2.CH4/c1-4-16-30-23(29)24(3)22(28)26(21(27)20-12-10-18(2)11-13-20)15-14-25(24)17-19-8-6-5-7-9-19;1-4-14-23(3)22(27)25(21(26)20-12-10-18(2)11-13-20)16-15-24(23)17-19-8-6-5-7-9-19;/h4-13H,1,14-17H2,2-3H3;4-13H,1,14-17H2,2-3H3;1H4/t;23-;/m.0./s1.
What are the key properties of (3S)-4-benzyl-3-methyl-1-(4-methylbenzoyl)-3-prop-2-enylpiperazin-2-one;methane;prop-2-enyl 1-benzyl-2-methyl-4-(4-methylbenzoyl)-3-oxopiperazine-2-carboxylate?
(3S)-4-benzyl-3-methyl-1-(4-methylbenzoyl)-3-prop-2-enylpiperazin-2-one;methane;prop-2-enyl 1-benzyl-2-methyl-4-(4-methylbenzoyl)-3-oxopiperazine-2-carboxylate has a molecular weight of 785.00 g/mol, XLogP of 7.42, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-benzyl-3-methyl-1-(4-methylbenzoyl)-3-prop-2-enylpiperazin-2-one;methane;prop-2-enyl 1-benzyl-2-methyl-4-(4-methylbenzoyl)-3-oxopiperazine-2-carboxylate is sourced from PubChem (CID 160778487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).