N-[(E)-3-[(3aS,4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enyl]-6-(4-fluorophenyl)-2,2-diphenyl-1,3-benzodioxole-4-carboxamide

C41H35FN6O6 — CID 59642979

IUPACN-[(E)-3-[(3aS,4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enyl]-6-(4-fluorophenyl)-2,2-diphenyl-1,3-benzodioxole-4-carboxamide
SMILESCC1(C)OC2[C@@H](/C=C/CNC(=O)c3cc(-c4ccc(F)cc4)cc4c3OC(c3ccccc3)(c3ccccc3)O4)O[C@@H](n3cnc4c(N)ncnc43)[C@H]2O1
InChIInChI=1S/C41H35FN6O6/c1-40(2)52-34-30(50-39(35(34)53-40)48-23-47-32-36(43)45-22-46-37(32)48)14-9-19-44-38(49)29-20-25(24-15-17-28(42)18-16-24)21-31-33(29)54-41(51-31,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-18,20-23,30,34-35,39H,19H2,1-2H3,(H,44,49)(H2,43,45,46)/b14-9+/t30-,34?,35+,39-/m1/s1
InChIKeyNFYJBUOZEWKTLX-SWEVZRELSA-N
MW726.77 g/mol
LogP6.29
Rot. Bonds8

About N-[(E)-3-[(3aS,4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enyl]-6-(4-fluorophenyl)-2,2-diphenyl-1,3-benzodioxole-4-carboxamide

N-[(E)-3-[(3aS,4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enyl]-6-(4-fluorophenyl)-2,2-diphenyl-1,3-benzodioxole-4-carboxamide (PubChem CID 59642979) has the molecular formula C41H35FN6O6 and a molecular weight of 726.77 g/mol. Its IUPAC name is N-[(E)-3-[(3aS,4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enyl]-6-(4-fluorophenyl)-2,2-diphenyl-1,3-benzodioxole-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-3-[(3aS,4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enyl]-6-(4-fluorophenyl)-2,2-diphenyl-1,3-benzodioxole-4-carboxamide
PubChem CID59642979
Molecular FormulaC41H35FN6O6
Molecular Weight726.77 g/mol
Exact Mass726.26
IUPAC NameN-[(E)-3-[(3aS,4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enyl]-6-(4-fluorophenyl)-2,2-diphenyl-1,3-benzodioxole-4-carboxamide
SMILESCC1(C)OC2[C@@H](/C=C/CNC(=O)c3cc(-c4ccc(F)cc4)cc4c3OC(c3ccccc3)(c3ccccc3)O4)O[C@@H](n3cnc4c(N)ncnc43)[C@H]2O1
InChIInChI=1S/C41H35FN6O6/c1-40(2)52-34-30(50-39(35(34)53-40)48-23-47-32-36(43)45-22-46-37(32)48)14-9-19-44-38(49)29-20-25(24-15-17-28(42)18-16-24)21-31-33(29)54-41(51-31,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-18,20-23,30,34-35,39H,19H2,1-2H3,(H,44,49)(H2,43,45,46)/b14-9+/t30-,34?,35+,39-/m1/s1
InChIKeyNFYJBUOZEWKTLX-SWEVZRELSA-N
XLogP6.29
TPSA144.87 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500726.77
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[(E)-3-[(3aS,4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enyl]-6-(4-fluorophenyl)-2,2-diphenyl-1,3-benzodioxole-4-carboxamide with MolForge

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Related Compounds

2-[3-[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enyl]isoindole-1,3-dione
CID 91266550
(3aS,4R,6S)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid
CID 90277350
(3aS,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid
CID 1277507
(3aR,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid
CID 78319242
N-[3-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitrobenzamide
CID 69004653
(3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylate
CID 6779534
4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylate
CID 3308564
N-[(E)-3-[(2R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-propan-2-ylbenzamide
CID 91663448
N-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]naphthalene-2-carboxamide
CID 15216936
(3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-N-(2-fluoroethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 10713923
N-[9-[(3aR,4R,6S,6aS)-6-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-benzoylbenzamide
CID 14523687
[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl N-[(E)-benzylideneamino]carbamate
CID 10527663

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[(3aS,4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enyl]-6-(4-fluorophenyl)-2,2-diphenyl-1,3-benzodioxole-4-carboxamide?
The IUPAC name of N-[(E)-3-[(3aS,4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enyl]-6-(4-fluorophenyl)-2,2-diphenyl-1,3-benzodioxole-4-carboxamide (CID 59642979) is N-[(E)-3-[(3aS,4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enyl]-6-(4-fluorophenyl)-2,2-diphenyl-1,3-benzodioxole-4-carboxamide.
What is the SMILES notation for N-[(E)-3-[(3aS,4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enyl]-6-(4-fluorophenyl)-2,2-diphenyl-1,3-benzodioxole-4-carboxamide?
The canonical SMILES for N-[(E)-3-[(3aS,4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enyl]-6-(4-fluorophenyl)-2,2-diphenyl-1,3-benzodioxole-4-carboxamide is CC1(C)OC2[C@@H](/C=C/CNC(=O)c3cc(-c4ccc(F)cc4)cc4c3OC(c3ccccc3)(c3ccccc3)O4)O[C@@H](n3cnc4c(N)ncnc43)[C@H]2O1.
What is the InChIKey of N-[(E)-3-[(3aS,4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enyl]-6-(4-fluorophenyl)-2,2-diphenyl-1,3-benzodioxole-4-carboxamide?
The InChIKey is NFYJBUOZEWKTLX-SWEVZRELSA-N. The full InChI is InChI=1S/C41H35FN6O6/c1-40(2)52-34-30(50-39(35(34)53-40)48-23-47-32-36(43)45-22-46-37(32)48)14-9-19-44-38(49)29-20-25(24-15-17-28(42)18-16-24)21-31-33(29)54-41(51-31,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-18,20-23,30,34-35,39H,19H2,1-2H3,(H,44,49)(H2,43,45,46)/b14-9+/t30-,34?,35+,39-/m1/s1.
What are the key properties of N-[(E)-3-[(3aS,4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enyl]-6-(4-fluorophenyl)-2,2-diphenyl-1,3-benzodioxole-4-carboxamide?
N-[(E)-3-[(3aS,4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enyl]-6-(4-fluorophenyl)-2,2-diphenyl-1,3-benzodioxole-4-carboxamide has a molecular weight of 726.77 g/mol, XLogP of 6.29, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[(3aS,4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enyl]-6-(4-fluorophenyl)-2,2-diphenyl-1,3-benzodioxole-4-carboxamide is sourced from PubChem (CID 59642979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).