(6S)-1,4-bis[(4-methoxyphenyl)methyl]-6-propan-2-ylpiperazine-2,3,5-trione

C23H26N2O5 — CID 11825743

IUPAC(6S)-1,4-bis[(4-methoxyphenyl)methyl]-6-propan-2-ylpiperazine-2,3,5-trione
SMILESCOc1ccc(CN2C(=O)C(=O)N(Cc3ccc(OC)cc3)[C@@H](C(C)C)C2=O)cc1
InChIInChI=1S/C23H26N2O5/c1-15(2)20-21(26)25(14-17-7-11-19(30-4)12-8-17)23(28)22(27)24(20)13-16-5-9-18(29-3)10-6-16/h5-12,15,20H,13-14H2,1-4H3/t20-/m0/s1
InChIKeyJCRABTZHDZZQKD-FQEVSTJZSA-N
MW410.47 g/mol
LogP2.63
Rot. Bonds7

About (6S)-1,4-bis[(4-methoxyphenyl)methyl]-6-propan-2-ylpiperazine-2,3,5-trione

(6S)-1,4-bis[(4-methoxyphenyl)methyl]-6-propan-2-ylpiperazine-2,3,5-trione (PubChem CID 11825743) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is (6S)-1,4-bis[(4-methoxyphenyl)methyl]-6-propan-2-ylpiperazine-2,3,5-trione.

Molecular Properties

Compound Name(6S)-1,4-bis[(4-methoxyphenyl)methyl]-6-propan-2-ylpiperazine-2,3,5-trione
PubChem CID11825743
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name(6S)-1,4-bis[(4-methoxyphenyl)methyl]-6-propan-2-ylpiperazine-2,3,5-trione
SMILESCOc1ccc(CN2C(=O)C(=O)N(Cc3ccc(OC)cc3)[C@@H](C(C)C)C2=O)cc1
InChIInChI=1S/C23H26N2O5/c1-15(2)20-21(26)25(14-17-7-11-19(30-4)12-8-17)23(28)22(27)24(20)13-16-5-9-18(29-3)10-6-16/h5-12,15,20H,13-14H2,1-4H3/t20-/m0/s1
InChIKeyJCRABTZHDZZQKD-FQEVSTJZSA-N
XLogP2.63
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-1,4-bis[(4-methoxyphenyl)methyl]-6-propan-2-ylpiperazine-2,3,5-trione?
The IUPAC name of (6S)-1,4-bis[(4-methoxyphenyl)methyl]-6-propan-2-ylpiperazine-2,3,5-trione (CID 11825743) is (6S)-1,4-bis[(4-methoxyphenyl)methyl]-6-propan-2-ylpiperazine-2,3,5-trione.
What is the SMILES notation for (6S)-1,4-bis[(4-methoxyphenyl)methyl]-6-propan-2-ylpiperazine-2,3,5-trione?
The canonical SMILES for (6S)-1,4-bis[(4-methoxyphenyl)methyl]-6-propan-2-ylpiperazine-2,3,5-trione is COc1ccc(CN2C(=O)C(=O)N(Cc3ccc(OC)cc3)[C@@H](C(C)C)C2=O)cc1.
What is the InChIKey of (6S)-1,4-bis[(4-methoxyphenyl)methyl]-6-propan-2-ylpiperazine-2,3,5-trione?
The InChIKey is JCRABTZHDZZQKD-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-15(2)20-21(26)25(14-17-7-11-19(30-4)12-8-17)23(28)22(27)24(20)13-16-5-9-18(29-3)10-6-16/h5-12,15,20H,13-14H2,1-4H3/t20-/m0/s1.
What are the key properties of (6S)-1,4-bis[(4-methoxyphenyl)methyl]-6-propan-2-ylpiperazine-2,3,5-trione?
(6S)-1,4-bis[(4-methoxyphenyl)methyl]-6-propan-2-ylpiperazine-2,3,5-trione has a molecular weight of 410.47 g/mol, XLogP of 2.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1,4-bis[(4-methoxyphenyl)methyl]-6-propan-2-ylpiperazine-2,3,5-trione is sourced from PubChem (CID 11825743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).