1-[[1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]indole-2,3-dione

C23H26N4O7 — CID 139050538

IUPAC1-[[1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]indole-2,3-dione
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](Cn1cc(CN3C(=O)C(=O)c4ccccc43)nn1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C23H26N4O7/c1-22(2)31-17-15(30-21-19(18(17)32-22)33-23(3,4)34-21)11-26-9-12(24-25-26)10-27-14-8-6-5-7-13(14)16(28)20(27)29/h5-9,15,17-19,21H,10-11H2,1-4H3/t15-,17+,18+,19-,21-/m1/s1
InChIKeyQMGXJBBQUCZMNT-YXRUOGEQSA-N
MW470.48 g/mol
LogP1.40
Rot. Bonds4

About 1-[[1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]indole-2,3-dione

1-[[1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]indole-2,3-dione (PubChem CID 139050538) has the molecular formula C23H26N4O7 and a molecular weight of 470.48 g/mol. Its IUPAC name is 1-[[1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]indole-2,3-dione.

Molecular Properties

Compound Name1-[[1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]indole-2,3-dione
PubChem CID139050538
Molecular FormulaC23H26N4O7
Molecular Weight470.48 g/mol
Exact Mass470.18
IUPAC Name1-[[1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]indole-2,3-dione
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](Cn1cc(CN3C(=O)C(=O)c4ccccc43)nn1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C23H26N4O7/c1-22(2)31-17-15(30-21-19(18(17)32-22)33-23(3,4)34-21)11-26-9-12(24-25-26)10-27-14-8-6-5-7-13(14)16(28)20(27)29/h5-9,15,17-19,21H,10-11H2,1-4H3/t15-,17+,18+,19-,21-/m1/s1
InChIKeyQMGXJBBQUCZMNT-YXRUOGEQSA-N
XLogP1.40
TPSA114.24 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[[1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]indole-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]indole-2,3-dione?
The IUPAC name of 1-[[1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]indole-2,3-dione (CID 139050538) is 1-[[1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]indole-2,3-dione.
What is the SMILES notation for 1-[[1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]indole-2,3-dione?
The canonical SMILES for 1-[[1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]indole-2,3-dione is CC1(C)O[C@H]2[C@@H](O1)[C@@H](Cn1cc(CN3C(=O)C(=O)c4ccccc43)nn1)O[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of 1-[[1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]indole-2,3-dione?
The InChIKey is QMGXJBBQUCZMNT-YXRUOGEQSA-N. The full InChI is InChI=1S/C23H26N4O7/c1-22(2)31-17-15(30-21-19(18(17)32-22)33-23(3,4)34-21)11-26-9-12(24-25-26)10-27-14-8-6-5-7-13(14)16(28)20(27)29/h5-9,15,17-19,21H,10-11H2,1-4H3/t15-,17+,18+,19-,21-/m1/s1.
What are the key properties of 1-[[1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]indole-2,3-dione?
1-[[1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]indole-2,3-dione has a molecular weight of 470.48 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]indole-2,3-dione is sourced from PubChem (CID 139050538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).