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

C25H33N5O8 — CID 166441638

IUPAC5-amino-3,3-dimethoxy-1-[[1-[[(1R,2S,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]indol-2-one
SMILESCOC1(OC)C(=O)N(Cc2cn(C[C@H]3O[C@H]4OC(C)(C)O[C@H]4[C@@H]4OC(C)(C)O[C@@H]43)nn2)c2ccc(N)cc21
InChIInChI=1S/C25H33N5O8/c1-23(2)35-18-17(34-21-20(19(18)36-23)37-24(3,4)38-21)12-29-10-14(27-28-29)11-30-16-8-7-13(26)9-15(16)25(32-5,33-6)22(30)31/h7-10,17-21H,11-12,26H2,1-6H3/t17-,18-,19-,20+,21+/m1/s1
InChIKeyRKOUJSKXJOFSCM-XKRYSZRTSA-N
MW531.57 g/mol
LogP1.25
Rot. Bonds6

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

5-amino-3,3-dimethoxy-1-[[1-[[(1R,2S,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]indol-2-one (PubChem CID 166441638) has the molecular formula C25H33N5O8 and a molecular weight of 531.57 g/mol. Its IUPAC name is 5-amino-3,3-dimethoxy-1-[[1-[[(1R,2S,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]indol-2-one.

Molecular Properties

Compound Name5-amino-3,3-dimethoxy-1-[[1-[[(1R,2S,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]indol-2-one
PubChem CID166441638
Molecular FormulaC25H33N5O8
Molecular Weight531.57 g/mol
Exact Mass531.23
IUPAC Name5-amino-3,3-dimethoxy-1-[[1-[[(1R,2S,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]indol-2-one
SMILESCOC1(OC)C(=O)N(Cc2cn(C[C@H]3O[C@H]4OC(C)(C)O[C@H]4[C@@H]4OC(C)(C)O[C@@H]43)nn2)c2ccc(N)cc21
InChIInChI=1S/C25H33N5O8/c1-23(2)35-18-17(34-21-20(19(18)36-23)37-24(3,4)38-21)12-29-10-14(27-28-29)11-30-16-8-7-13(26)9-15(16)25(32-5,33-6)22(30)31/h7-10,17-21H,11-12,26H2,1-6H3/t17-,18-,19-,20+,21+/m1/s1
InChIKeyRKOUJSKXJOFSCM-XKRYSZRTSA-N
XLogP1.25
TPSA141.65 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.57
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3,3-dimethoxy-1-[[1-[[(1R,2S,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]indol-2-one?
The IUPAC name of 5-amino-3,3-dimethoxy-1-[[1-[[(1R,2S,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]indol-2-one (CID 166441638) is 5-amino-3,3-dimethoxy-1-[[1-[[(1R,2S,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]indol-2-one.
What is the SMILES notation for 5-amino-3,3-dimethoxy-1-[[1-[[(1R,2S,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]indol-2-one?
The canonical SMILES for 5-amino-3,3-dimethoxy-1-[[1-[[(1R,2S,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]indol-2-one is COC1(OC)C(=O)N(Cc2cn(C[C@H]3O[C@H]4OC(C)(C)O[C@H]4[C@@H]4OC(C)(C)O[C@@H]43)nn2)c2ccc(N)cc21.
What is the InChIKey of 5-amino-3,3-dimethoxy-1-[[1-[[(1R,2S,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]indol-2-one?
The InChIKey is RKOUJSKXJOFSCM-XKRYSZRTSA-N. The full InChI is InChI=1S/C25H33N5O8/c1-23(2)35-18-17(34-21-20(19(18)36-23)37-24(3,4)38-21)12-29-10-14(27-28-29)11-30-16-8-7-13(26)9-15(16)25(32-5,33-6)22(30)31/h7-10,17-21H,11-12,26H2,1-6H3/t17-,18-,19-,20+,21+/m1/s1.
What are the key properties of 5-amino-3,3-dimethoxy-1-[[1-[[(1R,2S,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]indol-2-one?
5-amino-3,3-dimethoxy-1-[[1-[[(1R,2S,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]indol-2-one has a molecular weight of 531.57 g/mol, XLogP of 1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3,3-dimethoxy-1-[[1-[[(1R,2S,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]indol-2-one is sourced from PubChem (CID 166441638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).