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

C23H29N3O5 — CID 11582708

IUPAC(1R,2S,6R,7S)-11-butyl-4-ethyl-7-(4-methoxyphenyl)-1-methyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone
SMILESCCCCN1CC(=O)N2[C@H](c3ccc(OC)cc3)[C@@H]3C(=O)N(CC)C(=O)[C@@H]3[C@]2(C)C1=O
InChIInChI=1S/C23H29N3O5/c1-5-7-12-24-13-16(27)26-19(14-8-10-15(31-4)11-9-14)17-18(23(26,3)22(24)30)21(29)25(6-2)20(17)28/h8-11,17-19H,5-7,12-13H2,1-4H3/t17-,18-,19-,23-/m1/s1
InChIKeyBWECENGRGJPPJI-FZONSQQESA-N
MW427.50 g/mol
LogP1.60
Rot. Bonds6

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

(1R,2S,6R,7S)-11-butyl-4-ethyl-7-(4-methoxyphenyl)-1-methyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone (PubChem CID 11582708) has the molecular formula C23H29N3O5 and a molecular weight of 427.50 g/mol. Its IUPAC name is (1R,2S,6R,7S)-11-butyl-4-ethyl-7-(4-methoxyphenyl)-1-methyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone.

Molecular Properties

Compound Name(1R,2S,6R,7S)-11-butyl-4-ethyl-7-(4-methoxyphenyl)-1-methyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone
PubChem CID11582708
Molecular FormulaC23H29N3O5
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC Name(1R,2S,6R,7S)-11-butyl-4-ethyl-7-(4-methoxyphenyl)-1-methyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone
SMILESCCCCN1CC(=O)N2[C@H](c3ccc(OC)cc3)[C@@H]3C(=O)N(CC)C(=O)[C@@H]3[C@]2(C)C1=O
InChIInChI=1S/C23H29N3O5/c1-5-7-12-24-13-16(27)26-19(14-8-10-15(31-4)11-9-14)17-18(23(26,3)22(24)30)21(29)25(6-2)20(17)28/h8-11,17-19H,5-7,12-13H2,1-4H3/t17-,18-,19-,23-/m1/s1
InChIKeyBWECENGRGJPPJI-FZONSQQESA-N
XLogP1.60
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,6R,7S)-11-butyl-4-ethyl-7-(4-methoxyphenyl)-1-methyl-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)-11-butyl-4-ethyl-7-(4-methoxyphenyl)-1-methyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone?
The IUPAC name of (1R,2S,6R,7S)-11-butyl-4-ethyl-7-(4-methoxyphenyl)-1-methyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone (CID 11582708) is (1R,2S,6R,7S)-11-butyl-4-ethyl-7-(4-methoxyphenyl)-1-methyl-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)-11-butyl-4-ethyl-7-(4-methoxyphenyl)-1-methyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone?
The canonical SMILES for (1R,2S,6R,7S)-11-butyl-4-ethyl-7-(4-methoxyphenyl)-1-methyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone is CCCCN1CC(=O)N2[C@H](c3ccc(OC)cc3)[C@@H]3C(=O)N(CC)C(=O)[C@@H]3[C@]2(C)C1=O.
What is the InChIKey of (1R,2S,6R,7S)-11-butyl-4-ethyl-7-(4-methoxyphenyl)-1-methyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone?
The InChIKey is BWECENGRGJPPJI-FZONSQQESA-N. The full InChI is InChI=1S/C23H29N3O5/c1-5-7-12-24-13-16(27)26-19(14-8-10-15(31-4)11-9-14)17-18(23(26,3)22(24)30)21(29)25(6-2)20(17)28/h8-11,17-19H,5-7,12-13H2,1-4H3/t17-,18-,19-,23-/m1/s1.
What are the key properties of (1R,2S,6R,7S)-11-butyl-4-ethyl-7-(4-methoxyphenyl)-1-methyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone?
(1R,2S,6R,7S)-11-butyl-4-ethyl-7-(4-methoxyphenyl)-1-methyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone has a molecular weight of 427.50 g/mol, XLogP of 1.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-11-butyl-4-ethyl-7-(4-methoxyphenyl)-1-methyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone is sourced from PubChem (CID 11582708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).