(3S)-4-[2-(4-methoxyphenyl)ethyl]-1,3-dimethylpiperazine-2,5-dione;1,2,3-trimethoxy-5-(4-methylphenyl)benzene

C31H38N2O6 — CID 142167035

IUPAC(3S)-4-[2-(4-methoxyphenyl)ethyl]-1,3-dimethylpiperazine-2,5-dione;1,2,3-trimethoxy-5-(4-methylphenyl)benzene
SMILESCOc1cc(-c2ccc(C)cc2)cc(OC)c1OC.COc1ccc(CCN2C(=O)CN(C)C(=O)[C@@H]2C)cc1
InChIInChI=1S/C16H18O3.C15H20N2O3/c1-11-5-7-12(8-6-11)13-9-14(17-2)16(19-4)15(10-13)18-3;1-11-15(19)16(2)10-14(18)17(11)9-8-12-4-6-13(20-3)7-5-12/h5-10H,1-4H3;4-7,11H,8-10H2,1-3H3/t;11-/m.0/s1
InChIKeyQAYRRIADXRKXFP-WUSPCOQVSA-N
MW534.65 g/mol
LogP4.61
Rot. Bonds8

About (3S)-4-[2-(4-methoxyphenyl)ethyl]-1,3-dimethylpiperazine-2,5-dione;1,2,3-trimethoxy-5-(4-methylphenyl)benzene

(3S)-4-[2-(4-methoxyphenyl)ethyl]-1,3-dimethylpiperazine-2,5-dione;1,2,3-trimethoxy-5-(4-methylphenyl)benzene (PubChem CID 142167035) has the molecular formula C31H38N2O6 and a molecular weight of 534.65 g/mol. Its IUPAC name is (3S)-4-[2-(4-methoxyphenyl)ethyl]-1,3-dimethylpiperazine-2,5-dione;1,2,3-trimethoxy-5-(4-methylphenyl)benzene.

Molecular Properties

Compound Name(3S)-4-[2-(4-methoxyphenyl)ethyl]-1,3-dimethylpiperazine-2,5-dione;1,2,3-trimethoxy-5-(4-methylphenyl)benzene
PubChem CID142167035
Molecular FormulaC31H38N2O6
Molecular Weight534.65 g/mol
Exact Mass534.27
IUPAC Name(3S)-4-[2-(4-methoxyphenyl)ethyl]-1,3-dimethylpiperazine-2,5-dione;1,2,3-trimethoxy-5-(4-methylphenyl)benzene
SMILESCOc1cc(-c2ccc(C)cc2)cc(OC)c1OC.COc1ccc(CCN2C(=O)CN(C)C(=O)[C@@H]2C)cc1
InChIInChI=1S/C16H18O3.C15H20N2O3/c1-11-5-7-12(8-6-11)13-9-14(17-2)16(19-4)15(10-13)18-3;1-11-15(19)16(2)10-14(18)17(11)9-8-12-4-6-13(20-3)7-5-12/h5-10H,1-4H3;4-7,11H,8-10H2,1-3H3/t;11-/m.0/s1
InChIKeyQAYRRIADXRKXFP-WUSPCOQVSA-N
XLogP4.61
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.65
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[2-(4-methoxyphenyl)ethyl]-1,3-dimethylpiperazine-2,5-dione;1,2,3-trimethoxy-5-(4-methylphenyl)benzene?
The IUPAC name of (3S)-4-[2-(4-methoxyphenyl)ethyl]-1,3-dimethylpiperazine-2,5-dione;1,2,3-trimethoxy-5-(4-methylphenyl)benzene (CID 142167035) is (3S)-4-[2-(4-methoxyphenyl)ethyl]-1,3-dimethylpiperazine-2,5-dione;1,2,3-trimethoxy-5-(4-methylphenyl)benzene.
What is the SMILES notation for (3S)-4-[2-(4-methoxyphenyl)ethyl]-1,3-dimethylpiperazine-2,5-dione;1,2,3-trimethoxy-5-(4-methylphenyl)benzene?
The canonical SMILES for (3S)-4-[2-(4-methoxyphenyl)ethyl]-1,3-dimethylpiperazine-2,5-dione;1,2,3-trimethoxy-5-(4-methylphenyl)benzene is COc1cc(-c2ccc(C)cc2)cc(OC)c1OC.COc1ccc(CCN2C(=O)CN(C)C(=O)[C@@H]2C)cc1.
What is the InChIKey of (3S)-4-[2-(4-methoxyphenyl)ethyl]-1,3-dimethylpiperazine-2,5-dione;1,2,3-trimethoxy-5-(4-methylphenyl)benzene?
The InChIKey is QAYRRIADXRKXFP-WUSPCOQVSA-N. The full InChI is InChI=1S/C16H18O3.C15H20N2O3/c1-11-5-7-12(8-6-11)13-9-14(17-2)16(19-4)15(10-13)18-3;1-11-15(19)16(2)10-14(18)17(11)9-8-12-4-6-13(20-3)7-5-12/h5-10H,1-4H3;4-7,11H,8-10H2,1-3H3/t;11-/m.0/s1.
What are the key properties of (3S)-4-[2-(4-methoxyphenyl)ethyl]-1,3-dimethylpiperazine-2,5-dione;1,2,3-trimethoxy-5-(4-methylphenyl)benzene?
(3S)-4-[2-(4-methoxyphenyl)ethyl]-1,3-dimethylpiperazine-2,5-dione;1,2,3-trimethoxy-5-(4-methylphenyl)benzene has a molecular weight of 534.65 g/mol, XLogP of 4.61, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[2-(4-methoxyphenyl)ethyl]-1,3-dimethylpiperazine-2,5-dione;1,2,3-trimethoxy-5-(4-methylphenyl)benzene is sourced from PubChem (CID 142167035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).