4,7-bis[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]-2,1,3-benzothiadiazole

C34H42N8O10S — CID 102591959

IUPAC4,7-bis[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]-2,1,3-benzothiadiazole
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](Cn1cc(-c3ccc(-c4cn(C[C@H]5O[C@@H]6OC(C)(C)O[C@@H]6[C@H]6OC(C)(C)O[C@H]65)nn4)c4nsnc34)nn1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C34H42N8O10S/c1-31(2)45-23-19(43-29-27(25(23)47-31)49-33(5,6)51-29)13-41-11-17(35-39-41)15-9-10-16(22-21(15)37-53-38-22)18-12-42(40-36-18)14-20-24-26(48-32(3,4)46-24)28-30(44-20)52-34(7,8)50-28/h9-12,19-20,23-30H,13-14H2,1-8H3/t19-,20-,23+,24+,25+,26+,27-,28-,29-,30-/m1/s1
InChIKeyCQKWWTONYQQMLO-VUZSDIFRSA-N
MW754.82 g/mol
LogP3.00
Rot. Bonds6

About 4,7-bis[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]-2,1,3-benzothiadiazole

4,7-bis[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]-2,1,3-benzothiadiazole (PubChem CID 102591959) has the molecular formula C34H42N8O10S and a molecular weight of 754.82 g/mol. Its IUPAC name is 4,7-bis[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]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-bis[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]-2,1,3-benzothiadiazole
PubChem CID102591959
Molecular FormulaC34H42N8O10S
Molecular Weight754.82 g/mol
Exact Mass754.27
IUPAC Name4,7-bis[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]-2,1,3-benzothiadiazole
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](Cn1cc(-c3ccc(-c4cn(C[C@H]5O[C@@H]6OC(C)(C)O[C@@H]6[C@H]6OC(C)(C)O[C@H]65)nn4)c4nsnc34)nn1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C34H42N8O10S/c1-31(2)45-23-19(43-29-27(25(23)47-31)49-33(5,6)51-29)13-41-11-17(35-39-41)15-9-10-16(22-21(15)37-53-38-22)18-12-42(40-36-18)14-20-24-26(48-32(3,4)46-24)28-30(44-20)52-34(7,8)50-28/h9-12,19-20,23-30H,13-14H2,1-8H3/t19-,20-,23+,24+,25+,26+,27-,28-,29-,30-/m1/s1
InChIKeyCQKWWTONYQQMLO-VUZSDIFRSA-N
XLogP3.00
TPSA179.50 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.82
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Analyze 4,7-bis[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]-2,1,3-benzothiadiazole with MolForge

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Related Compounds

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]pyrimidine-2,4-dione
CID 122205302
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
N,N,N'-tris(pyridin-2-ylmethyl)-N'-[[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]ethane-1,2-diamine
CID 134275016
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
(1S,2R,6R,8R,9S)-8-ethyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 70895184
(1S,2R,9S)-8-ethyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 138721407
(1S,6R,9R)-4,4,11,11-tetramethyl-8-(methylsulfanylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 135033228
1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4-benzyltriazole
CID 24879356
4-(5-chloro-2-methylphenyl)-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]triazole
CID 166365123
[(1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 7057262
[(1R,2S,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 97399157
[(1S,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 70793572

Frequently Asked Questions

What is the IUPAC name of 4,7-bis[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]-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-bis[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]-2,1,3-benzothiadiazole (CID 102591959) is 4,7-bis[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]-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-bis[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]-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-bis[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]-2,1,3-benzothiadiazole is CC1(C)O[C@H]2[C@@H](O1)[C@@H](Cn1cc(-c3ccc(-c4cn(C[C@H]5O[C@@H]6OC(C)(C)O[C@@H]6[C@H]6OC(C)(C)O[C@H]65)nn4)c4nsnc34)nn1)O[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of 4,7-bis[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]-2,1,3-benzothiadiazole?
The InChIKey is CQKWWTONYQQMLO-VUZSDIFRSA-N. The full InChI is InChI=1S/C34H42N8O10S/c1-31(2)45-23-19(43-29-27(25(23)47-31)49-33(5,6)51-29)13-41-11-17(35-39-41)15-9-10-16(22-21(15)37-53-38-22)18-12-42(40-36-18)14-20-24-26(48-32(3,4)46-24)28-30(44-20)52-34(7,8)50-28/h9-12,19-20,23-30H,13-14H2,1-8H3/t19-,20-,23+,24+,25+,26+,27-,28-,29-,30-/m1/s1.
What are the key properties of 4,7-bis[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]-2,1,3-benzothiadiazole?
4,7-bis[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]-2,1,3-benzothiadiazole has a molecular weight of 754.82 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis[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]-2,1,3-benzothiadiazole is sourced from PubChem (CID 102591959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).