1-[[1-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]triazol-4-yl]methyl]-2-pyridin-2-ylbenzimidazole

C30H30N6O4 — CID 122380960

IUPAC1-[[1-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]triazol-4-yl]methyl]-2-pyridin-2-ylbenzimidazole
SMILESCC1(C)O[C@H]2O[C@H](Cn3cc(Cn4c(-c5ccccn5)nc5ccccc54)nn3)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C30H30N6O4/c1-30(2)39-27-26(37-19-20-10-4-3-5-11-20)25(38-29(27)40-30)18-35-16-21(33-34-35)17-36-24-14-7-6-12-22(24)32-28(36)23-13-8-9-15-31-23/h3-16,25-27,29H,17-19H2,1-2H3/t25-,26+,27-,29-/m1/s1
InChIKeyOAUDVRHHAPLIGB-LLNGEMMXSA-N
MW538.61 g/mol
LogP4.20
Rot. Bonds8

About 1-[[1-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]triazol-4-yl]methyl]-2-pyridin-2-ylbenzimidazole

1-[[1-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]triazol-4-yl]methyl]-2-pyridin-2-ylbenzimidazole (PubChem CID 122380960) has the molecular formula C30H30N6O4 and a molecular weight of 538.61 g/mol. Its IUPAC name is 1-[[1-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]triazol-4-yl]methyl]-2-pyridin-2-ylbenzimidazole.

Molecular Properties

Compound Name1-[[1-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]triazol-4-yl]methyl]-2-pyridin-2-ylbenzimidazole
PubChem CID122380960
Molecular FormulaC30H30N6O4
Molecular Weight538.61 g/mol
Exact Mass538.23
IUPAC Name1-[[1-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]triazol-4-yl]methyl]-2-pyridin-2-ylbenzimidazole
SMILESCC1(C)O[C@H]2O[C@H](Cn3cc(Cn4c(-c5ccccn5)nc5ccccc54)nn3)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C30H30N6O4/c1-30(2)39-27-26(37-19-20-10-4-3-5-11-20)25(38-29(27)40-30)18-35-16-21(33-34-35)17-36-24-14-7-6-12-22(24)32-28(36)23-13-8-9-15-31-23/h3-16,25-27,29H,17-19H2,1-2H3/t25-,26+,27-,29-/m1/s1
InChIKeyOAUDVRHHAPLIGB-LLNGEMMXSA-N
XLogP4.20
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.61
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 1-[[1-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]triazol-4-yl]methyl]-2-pyridin-2-ylbenzimidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]triazol-4-yl]methyl]-2-pyridin-2-ylbenzimidazole?
The IUPAC name of 1-[[1-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]triazol-4-yl]methyl]-2-pyridin-2-ylbenzimidazole (CID 122380960) is 1-[[1-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]triazol-4-yl]methyl]-2-pyridin-2-ylbenzimidazole.
What is the SMILES notation for 1-[[1-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]triazol-4-yl]methyl]-2-pyridin-2-ylbenzimidazole?
The canonical SMILES for 1-[[1-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]triazol-4-yl]methyl]-2-pyridin-2-ylbenzimidazole is CC1(C)O[C@H]2O[C@H](Cn3cc(Cn4c(-c5ccccn5)nc5ccccc54)nn3)[C@H](OCc3ccccc3)[C@H]2O1.
What is the InChIKey of 1-[[1-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]triazol-4-yl]methyl]-2-pyridin-2-ylbenzimidazole?
The InChIKey is OAUDVRHHAPLIGB-LLNGEMMXSA-N. The full InChI is InChI=1S/C30H30N6O4/c1-30(2)39-27-26(37-19-20-10-4-3-5-11-20)25(38-29(27)40-30)18-35-16-21(33-34-35)17-36-24-14-7-6-12-22(24)32-28(36)23-13-8-9-15-31-23/h3-16,25-27,29H,17-19H2,1-2H3/t25-,26+,27-,29-/m1/s1.
What are the key properties of 1-[[1-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]triazol-4-yl]methyl]-2-pyridin-2-ylbenzimidazole?
1-[[1-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]triazol-4-yl]methyl]-2-pyridin-2-ylbenzimidazole has a molecular weight of 538.61 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]triazol-4-yl]methyl]-2-pyridin-2-ylbenzimidazole is sourced from PubChem (CID 122380960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).