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

C25H32N2O4 — CID 15830795

IUPAC(3R,6S)-3-ethyl-1,4-bis[(4-methoxyphenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione
SMILESCC[C@@H]1C(=O)N(Cc2ccc(OC)cc2)[C@@H](C(C)C)C(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C25H32N2O4/c1-6-22-24(28)27(16-19-9-13-21(31-5)14-10-19)23(17(2)3)25(29)26(22)15-18-7-11-20(30-4)12-8-18/h7-14,17,22-23H,6,15-16H2,1-5H3/t22-,23+/m1/s1
InChIKeyFSXBXYZQSGZAIR-PKTZIBPZSA-N
MW424.54 g/mol
LogP3.88
Rot. Bonds8

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

(3R,6S)-3-ethyl-1,4-bis[(4-methoxyphenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione (PubChem CID 15830795) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is (3R,6S)-3-ethyl-1,4-bis[(4-methoxyphenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3R,6S)-3-ethyl-1,4-bis[(4-methoxyphenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione
PubChem CID15830795
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name(3R,6S)-3-ethyl-1,4-bis[(4-methoxyphenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione
SMILESCC[C@@H]1C(=O)N(Cc2ccc(OC)cc2)[C@@H](C(C)C)C(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C25H32N2O4/c1-6-22-24(28)27(16-19-9-13-21(31-5)14-10-19)23(17(2)3)25(29)26(22)15-18-7-11-20(30-4)12-8-18/h7-14,17,22-23H,6,15-16H2,1-5H3/t22-,23+/m1/s1
InChIKeyFSXBXYZQSGZAIR-PKTZIBPZSA-N
XLogP3.88
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,6S)-3-hydroxy-1,4-bis[(4-methoxyphenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione
CID 11047909
(6S)-1,4-bis[(4-methoxyphenyl)methyl]-6-propan-2-ylpiperazine-2,3,5-trione
CID 11825743
(2S)-6-hydroxy-1,4-bis[(4-methoxyphenyl)methyl]-2-propan-2-yl-2H-pyrazin-3-one
CID 101213278
6-ethyl-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine-2,5-dione
CID 64872498
(2S)-6-hydroxy-1,4-bis[(4-methoxyphenyl)methyl]-5-methyl-2-propan-2-yl-2H-pyrazin-3-one
CID 16725973
(6S)-4,7-bis[(4-methoxyphenyl)methyl]-6-propan-2-yl-4,7-diazaspiro[2.5]octane-5,8-dione
CID 11133627
(5S)-6-methoxy-4-[(4-methoxyphenyl)methyl]-5-propan-2-yl-2,5-dihydropyrazin-3-one
CID 16725898
(3S,4R)-4-diethoxyphosphoryl-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one
CID 13456103
(3S)-4-[(4-methoxyphenyl)methyl]-3-propan-2-yl-1,3-dihydroquinoxalin-2-one
CID 141170214
3-ethyl-4-[(4-methoxyphenyl)methyl]-1,3-dihydroquinoxalin-2-one
CID 71173465
5-bromo-3-ethyl-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 177210252
tert-butyl (2R,3S)-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate
CID 13471482

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-3-ethyl-1,4-bis[(4-methoxyphenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione?
The IUPAC name of (3R,6S)-3-ethyl-1,4-bis[(4-methoxyphenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione (CID 15830795) is (3R,6S)-3-ethyl-1,4-bis[(4-methoxyphenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione.
What is the SMILES notation for (3R,6S)-3-ethyl-1,4-bis[(4-methoxyphenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione?
The canonical SMILES for (3R,6S)-3-ethyl-1,4-bis[(4-methoxyphenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione is CC[C@@H]1C(=O)N(Cc2ccc(OC)cc2)[C@@H](C(C)C)C(=O)N1Cc1ccc(OC)cc1.
What is the InChIKey of (3R,6S)-3-ethyl-1,4-bis[(4-methoxyphenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione?
The InChIKey is FSXBXYZQSGZAIR-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-6-22-24(28)27(16-19-9-13-21(31-5)14-10-19)23(17(2)3)25(29)26(22)15-18-7-11-20(30-4)12-8-18/h7-14,17,22-23H,6,15-16H2,1-5H3/t22-,23+/m1/s1.
What are the key properties of (3R,6S)-3-ethyl-1,4-bis[(4-methoxyphenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione?
(3R,6S)-3-ethyl-1,4-bis[(4-methoxyphenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione has a molecular weight of 424.54 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-3-ethyl-1,4-bis[(4-methoxyphenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione is sourced from PubChem (CID 15830795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).