(1R,2S,6R,7S)-1,11-dibenzyl-4-ethyl-7-(4-methoxyphenyl)-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone

C32H31N3O5 — CID 23731363

IUPAC(1R,2S,6R,7S)-1,11-dibenzyl-4-ethyl-7-(4-methoxyphenyl)-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone
SMILESCCN1C(=O)[C@H]2[C@@H](c3ccc(OC)cc3)N3C(=O)CN(Cc4ccccc4)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C1=O
InChIInChI=1S/C32H31N3O5/c1-3-34-29(37)26-27(30(34)38)32(18-21-10-6-4-7-11-21)31(39)33(19-22-12-8-5-9-13-22)20-25(36)35(32)28(26)23-14-16-24(40-2)17-15-23/h4-17,26-28H,3,18-20H2,1-2H3/t26-,27-,28-,32-/m1/s1
InChIKeyWKQMPGQGTLEGPA-RBUURGHLSA-N
MW537.62 g/mol
LogP3.22
Rot. Bonds7

About (1R,2S,6R,7S)-1,11-dibenzyl-4-ethyl-7-(4-methoxyphenyl)-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone

(1R,2S,6R,7S)-1,11-dibenzyl-4-ethyl-7-(4-methoxyphenyl)-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone (PubChem CID 23731363) has the molecular formula C32H31N3O5 and a molecular weight of 537.62 g/mol. Its IUPAC name is (1R,2S,6R,7S)-1,11-dibenzyl-4-ethyl-7-(4-methoxyphenyl)-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone.

Molecular Properties

Compound Name(1R,2S,6R,7S)-1,11-dibenzyl-4-ethyl-7-(4-methoxyphenyl)-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone
PubChem CID23731363
Molecular FormulaC32H31N3O5
Molecular Weight537.62 g/mol
Exact Mass537.23
IUPAC Name(1R,2S,6R,7S)-1,11-dibenzyl-4-ethyl-7-(4-methoxyphenyl)-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone
SMILESCCN1C(=O)[C@H]2[C@@H](c3ccc(OC)cc3)N3C(=O)CN(Cc4ccccc4)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C1=O
InChIInChI=1S/C32H31N3O5/c1-3-34-29(37)26-27(30(34)38)32(18-21-10-6-4-7-11-21)31(39)33(19-22-12-8-5-9-13-22)20-25(36)35(32)28(26)23-14-16-24(40-2)17-15-23/h4-17,26-28H,3,18-20H2,1-2H3/t26-,27-,28-,32-/m1/s1
InChIKeyWKQMPGQGTLEGPA-RBUURGHLSA-N
XLogP3.22
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.62
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,6R,7S)-1,11-dibenzyl-4-ethyl-7-(4-methoxyphenyl)-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-1,11-dibenzyl-4-ethyl-7-(4-methoxyphenyl)-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone?
The IUPAC name of (1R,2S,6R,7S)-1,11-dibenzyl-4-ethyl-7-(4-methoxyphenyl)-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone (CID 23731363) is (1R,2S,6R,7S)-1,11-dibenzyl-4-ethyl-7-(4-methoxyphenyl)-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone.
What is the SMILES notation for (1R,2S,6R,7S)-1,11-dibenzyl-4-ethyl-7-(4-methoxyphenyl)-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone?
The canonical SMILES for (1R,2S,6R,7S)-1,11-dibenzyl-4-ethyl-7-(4-methoxyphenyl)-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone is CCN1C(=O)[C@H]2[C@@H](c3ccc(OC)cc3)N3C(=O)CN(Cc4ccccc4)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C1=O.
What is the InChIKey of (1R,2S,6R,7S)-1,11-dibenzyl-4-ethyl-7-(4-methoxyphenyl)-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone?
The InChIKey is WKQMPGQGTLEGPA-RBUURGHLSA-N. The full InChI is InChI=1S/C32H31N3O5/c1-3-34-29(37)26-27(30(34)38)32(18-21-10-6-4-7-11-21)31(39)33(19-22-12-8-5-9-13-22)20-25(36)35(32)28(26)23-14-16-24(40-2)17-15-23/h4-17,26-28H,3,18-20H2,1-2H3/t26-,27-,28-,32-/m1/s1.
What are the key properties of (1R,2S,6R,7S)-1,11-dibenzyl-4-ethyl-7-(4-methoxyphenyl)-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone?
(1R,2S,6R,7S)-1,11-dibenzyl-4-ethyl-7-(4-methoxyphenyl)-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone has a molecular weight of 537.62 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-1,11-dibenzyl-4-ethyl-7-(4-methoxyphenyl)-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone is sourced from PubChem (CID 23731363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).