(3S)-4-(5-methylpyrazine-2-carbonyl)-3-[(3-phenylphenyl)methyl]-1-propylpiperazin-2-one

C26H28N4O2 — CID 95812111

IUPAC(3S)-4-(5-methylpyrazine-2-carbonyl)-3-[(3-phenylphenyl)methyl]-1-propylpiperazin-2-one
SMILESCCCN1CCN(C(=O)c2cnc(C)cn2)[C@@H](Cc2cccc(-c3ccccc3)c2)C1=O
InChIInChI=1S/C26H28N4O2/c1-3-12-29-13-14-30(25(31)23-18-27-19(2)17-28-23)24(26(29)32)16-20-8-7-11-22(15-20)21-9-5-4-6-10-21/h4-11,15,17-18,24H,3,12-14,16H2,1-2H3/t24-/m0/s1
InChIKeySJHTYYPAOQWTKB-DEOSSOPVSA-N
MW428.54 g/mol
LogP3.76
Rot. Bonds6

About (3S)-4-(5-methylpyrazine-2-carbonyl)-3-[(3-phenylphenyl)methyl]-1-propylpiperazin-2-one

(3S)-4-(5-methylpyrazine-2-carbonyl)-3-[(3-phenylphenyl)methyl]-1-propylpiperazin-2-one (PubChem CID 95812111) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is (3S)-4-(5-methylpyrazine-2-carbonyl)-3-[(3-phenylphenyl)methyl]-1-propylpiperazin-2-one.

Molecular Properties

Compound Name(3S)-4-(5-methylpyrazine-2-carbonyl)-3-[(3-phenylphenyl)methyl]-1-propylpiperazin-2-one
PubChem CID95812111
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC Name(3S)-4-(5-methylpyrazine-2-carbonyl)-3-[(3-phenylphenyl)methyl]-1-propylpiperazin-2-one
SMILESCCCN1CCN(C(=O)c2cnc(C)cn2)[C@@H](Cc2cccc(-c3ccccc3)c2)C1=O
InChIInChI=1S/C26H28N4O2/c1-3-12-29-13-14-30(25(31)23-18-27-19(2)17-28-23)24(26(29)32)16-20-8-7-11-22(15-20)21-9-5-4-6-10-21/h4-11,15,17-18,24H,3,12-14,16H2,1-2H3/t24-/m0/s1
InChIKeySJHTYYPAOQWTKB-DEOSSOPVSA-N
XLogP3.76
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(5-methylpyrazine-2-carbonyl)-3-[(3-phenylphenyl)methyl]-1-propylpiperazin-2-one?
The IUPAC name of (3S)-4-(5-methylpyrazine-2-carbonyl)-3-[(3-phenylphenyl)methyl]-1-propylpiperazin-2-one (CID 95812111) is (3S)-4-(5-methylpyrazine-2-carbonyl)-3-[(3-phenylphenyl)methyl]-1-propylpiperazin-2-one.
What is the SMILES notation for (3S)-4-(5-methylpyrazine-2-carbonyl)-3-[(3-phenylphenyl)methyl]-1-propylpiperazin-2-one?
The canonical SMILES for (3S)-4-(5-methylpyrazine-2-carbonyl)-3-[(3-phenylphenyl)methyl]-1-propylpiperazin-2-one is CCCN1CCN(C(=O)c2cnc(C)cn2)[C@@H](Cc2cccc(-c3ccccc3)c2)C1=O.
What is the InChIKey of (3S)-4-(5-methylpyrazine-2-carbonyl)-3-[(3-phenylphenyl)methyl]-1-propylpiperazin-2-one?
The InChIKey is SJHTYYPAOQWTKB-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-3-12-29-13-14-30(25(31)23-18-27-19(2)17-28-23)24(26(29)32)16-20-8-7-11-22(15-20)21-9-5-4-6-10-21/h4-11,15,17-18,24H,3,12-14,16H2,1-2H3/t24-/m0/s1.
What are the key properties of (3S)-4-(5-methylpyrazine-2-carbonyl)-3-[(3-phenylphenyl)methyl]-1-propylpiperazin-2-one?
(3S)-4-(5-methylpyrazine-2-carbonyl)-3-[(3-phenylphenyl)methyl]-1-propylpiperazin-2-one has a molecular weight of 428.54 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(5-methylpyrazine-2-carbonyl)-3-[(3-phenylphenyl)methyl]-1-propylpiperazin-2-one is sourced from PubChem (CID 95812111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).