3,7-bis[(1R)-1-phenylethyl]-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone

C23H22N2O4 — CID 134961753

IUPAC3,7-bis[(1R)-1-phenylethyl]-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone
SMILESC[C@H](c1ccccc1)N1C(=O)C2CC(C1=O)C(=O)N([C@H](C)c1ccccc1)C2=O
InChIInChI=1S/C23H22N2O4/c1-14(16-9-5-3-6-10-16)24-20(26)18-13-19(21(24)27)23(29)25(22(18)28)15(2)17-11-7-4-8-12-17/h3-12,14-15,18-19H,13H2,1-2H3/t14-,15-,18?,19?/m1/s1
InChIKeyQLDRKHPLXXCDQF-QAQJPARQSA-N
MW390.44 g/mol
LogP2.87
Rot. Bonds4

About 3,7-bis[(1R)-1-phenylethyl]-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone

3,7-bis[(1R)-1-phenylethyl]-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone (PubChem CID 134961753) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is 3,7-bis[(1R)-1-phenylethyl]-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone.

Molecular Properties

Compound Name3,7-bis[(1R)-1-phenylethyl]-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone
PubChem CID134961753
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name3,7-bis[(1R)-1-phenylethyl]-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone
SMILESC[C@H](c1ccccc1)N1C(=O)C2CC(C1=O)C(=O)N([C@H](C)c1ccccc1)C2=O
InChIInChI=1S/C23H22N2O4/c1-14(16-9-5-3-6-10-16)24-20(26)18-13-19(21(24)27)23(29)25(22(18)28)15(2)17-11-7-4-8-12-17/h3-12,14-15,18-19H,13H2,1-2H3/t14-,15-,18?,19?/m1/s1
InChIKeyQLDRKHPLXXCDQF-QAQJPARQSA-N
XLogP2.87
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,6R,7R,8R,9R)-8,9-dibromo-4-[(1S)-1-phenylethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 100807735
(1S,2S,6R,7R,8S,10R)-4-[(1S)-1-phenylethyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 21311355
(3aS,7aS)-5-methyl-2-[(1R)-1-phenylethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 42100229
2-[(1S)-1-phenylethyl]isoindole-1,3-dione
CID 792943
(1R,2S,6R,7S)-2-methyl-4-[(1S)-1-phenylethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 10401578
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CID 142649009
3-[(1R)-1-phenylethyl]-2-sulfanylideneimidazolidin-4-one
CID 7026092
(3aR,5aR,9R,9aS,9bS)-9-hydroxy-2-[(1S)-1-phenylethyl]-4,5,5a,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-1,3,6-trione
CID 6636517
(3S)-3-(hydroxymethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 118420929
6-[(1S)-1-phenylethyl]-6-azabicyclo[3.1.0]hexan-2-one
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Frequently Asked Questions

What is the IUPAC name of 3,7-bis[(1R)-1-phenylethyl]-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone?
The IUPAC name of 3,7-bis[(1R)-1-phenylethyl]-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone (CID 134961753) is 3,7-bis[(1R)-1-phenylethyl]-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone.
What is the SMILES notation for 3,7-bis[(1R)-1-phenylethyl]-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone?
The canonical SMILES for 3,7-bis[(1R)-1-phenylethyl]-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone is C[C@H](c1ccccc1)N1C(=O)C2CC(C1=O)C(=O)N([C@H](C)c1ccccc1)C2=O.
What is the InChIKey of 3,7-bis[(1R)-1-phenylethyl]-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone?
The InChIKey is QLDRKHPLXXCDQF-QAQJPARQSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-14(16-9-5-3-6-10-16)24-20(26)18-13-19(21(24)27)23(29)25(22(18)28)15(2)17-11-7-4-8-12-17/h3-12,14-15,18-19H,13H2,1-2H3/t14-,15-,18?,19?/m1/s1.
What are the key properties of 3,7-bis[(1R)-1-phenylethyl]-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone?
3,7-bis[(1R)-1-phenylethyl]-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone has a molecular weight of 390.44 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-bis[(1R)-1-phenylethyl]-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone is sourced from PubChem (CID 134961753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).