2-[(3aR,5R,6S,6aR)-6-[(1-benzyltriazol-4-yl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-6-methyl-1H-benzimidazole

C25H27N5O4 — CID 71733513

IUPAC2-[(3aR,5R,6S,6aR)-6-[(1-benzyltriazol-4-yl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-6-methyl-1H-benzimidazole
SMILESCc1ccc2nc([C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3OCc3cn(Cc4ccccc4)nn3)[nH]c2c1
InChIInChI=1S/C25H27N5O4/c1-15-9-10-18-19(11-15)27-23(26-18)21-20(22-24(32-21)34-25(2,3)33-22)31-14-17-13-30(29-28-17)12-16-7-5-4-6-8-16/h4-11,13,20-22,24H,12,14H2,1-3H3,(H,26,27)/t20-,21-,22+,24+/m0/s1
InChIKeyIMEJNIHRLXKNLW-ZPFZUWPUSA-N
MW461.52 g/mol
LogP3.65
Rot. Bonds6

About 2-[(3aR,5R,6S,6aR)-6-[(1-benzyltriazol-4-yl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-6-methyl-1H-benzimidazole

2-[(3aR,5R,6S,6aR)-6-[(1-benzyltriazol-4-yl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-6-methyl-1H-benzimidazole (PubChem CID 71733513) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is 2-[(3aR,5R,6S,6aR)-6-[(1-benzyltriazol-4-yl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-6-methyl-1H-benzimidazole.

Molecular Properties

Compound Name2-[(3aR,5R,6S,6aR)-6-[(1-benzyltriazol-4-yl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-6-methyl-1H-benzimidazole
PubChem CID71733513
Molecular FormulaC25H27N5O4
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC Name2-[(3aR,5R,6S,6aR)-6-[(1-benzyltriazol-4-yl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-6-methyl-1H-benzimidazole
SMILESCc1ccc2nc([C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3OCc3cn(Cc4ccccc4)nn3)[nH]c2c1
InChIInChI=1S/C25H27N5O4/c1-15-9-10-18-19(11-15)27-23(26-18)21-20(22-24(32-21)34-25(2,3)33-22)31-14-17-13-30(29-28-17)12-16-7-5-4-6-8-16/h4-11,13,20-22,24H,12,14H2,1-3H3,(H,26,27)/t20-,21-,22+,24+/m0/s1
InChIKeyIMEJNIHRLXKNLW-ZPFZUWPUSA-N
XLogP3.65
TPSA96.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(3aR,5R,6S,6aR)-6-[(1-benzyltriazol-4-yl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-6-methyl-1H-benzimidazole with MolForge

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Launch Full Analysis

Related Compounds

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
(5S)-2,2-dimethyl-5-naphthalen-2-yl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 154713978
4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylpyrimidine-5-carbonitrile
CID 102252977
2-[(3aR,5R,6S,6aR)-6-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-(1H-benzimidazol-2-ylmethyl)-3-(4-chlorophenyl)-1,3-thiazolidin-4-one
CID 162670303
ethyl (2S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-benzyltriazol-1-yl)acetate
CID 177460011
5-[(3aS,5R,6S,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-methylsulfanyl-1H-pyrazole-4-carbonitrile
CID 102255542
(3aR,5R,6aS)-5-cyclopropyl-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 162493069
(3aR,6S,7S)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
CID 70841952
(3aS,6S,7aS)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
CID 59491267
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
(3aS,5R,6S)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 59426783
(3aR,5S,6S,6aR)-2,2-dimethyl-5-[(2R)-(313C)oxiran-2-yl]-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11220088

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,5R,6S,6aR)-6-[(1-benzyltriazol-4-yl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-6-methyl-1H-benzimidazole?
The IUPAC name of 2-[(3aR,5R,6S,6aR)-6-[(1-benzyltriazol-4-yl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-6-methyl-1H-benzimidazole (CID 71733513) is 2-[(3aR,5R,6S,6aR)-6-[(1-benzyltriazol-4-yl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-6-methyl-1H-benzimidazole.
What is the SMILES notation for 2-[(3aR,5R,6S,6aR)-6-[(1-benzyltriazol-4-yl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-6-methyl-1H-benzimidazole?
The canonical SMILES for 2-[(3aR,5R,6S,6aR)-6-[(1-benzyltriazol-4-yl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-6-methyl-1H-benzimidazole is Cc1ccc2nc([C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3OCc3cn(Cc4ccccc4)nn3)[nH]c2c1.
What is the InChIKey of 2-[(3aR,5R,6S,6aR)-6-[(1-benzyltriazol-4-yl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-6-methyl-1H-benzimidazole?
The InChIKey is IMEJNIHRLXKNLW-ZPFZUWPUSA-N. The full InChI is InChI=1S/C25H27N5O4/c1-15-9-10-18-19(11-15)27-23(26-18)21-20(22-24(32-21)34-25(2,3)33-22)31-14-17-13-30(29-28-17)12-16-7-5-4-6-8-16/h4-11,13,20-22,24H,12,14H2,1-3H3,(H,26,27)/t20-,21-,22+,24+/m0/s1.
What are the key properties of 2-[(3aR,5R,6S,6aR)-6-[(1-benzyltriazol-4-yl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-6-methyl-1H-benzimidazole?
2-[(3aR,5R,6S,6aR)-6-[(1-benzyltriazol-4-yl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-6-methyl-1H-benzimidazole has a molecular weight of 461.52 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,5R,6S,6aR)-6-[(1-benzyltriazol-4-yl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-6-methyl-1H-benzimidazole is sourced from PubChem (CID 71733513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).