(3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1,3-bis[4-(1-adamantyl)phenyl]propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole

C55H58N2O2 — CID 162639789

IUPAC(3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1,3-bis[4-(1-adamantyl)phenyl]propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
SMILESc1ccc2c(c1)C[C@H]1OC(C(Cc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)(Cc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C3=N[C@H]4c5ccccc5C[C@H]4O3)=N[C@@H]21
InChIInChI=1S/C55H58N2O2/c1-3-7-45-41(5-1)23-47-49(45)56-51(58-47)55(52-57-50-46-8-4-2-6-42(46)24-48(50)59-52,31-33-9-13-43(14-10-33)53-25-35-17-36(26-53)19-37(18-35)27-53)32-34-11-15-44(16-12-34)54-28-38-20-39(29-54)22-40(21-38)30-54/h1-16,35-40,47-50H,17-32H2/t35?,36?,37?,38?,39?,40?,47-,48-,49+,50+,53?,54?/m1/s1
InChIKeyADJVXMATVGGTOI-QNWIZFOISA-N
MW779.08 g/mol
LogP11.58
Rot. Bonds8

About (3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1,3-bis[4-(1-adamantyl)phenyl]propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole

(3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1,3-bis[4-(1-adamantyl)phenyl]propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole (PubChem CID 162639789) has the molecular formula C55H58N2O2 and a molecular weight of 779.08 g/mol. Its IUPAC name is (3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1,3-bis[4-(1-adamantyl)phenyl]propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole.

Molecular Properties

Compound Name(3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1,3-bis[4-(1-adamantyl)phenyl]propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
PubChem CID162639789
Molecular FormulaC55H58N2O2
Molecular Weight779.08 g/mol
Exact Mass778.45
IUPAC Name(3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1,3-bis[4-(1-adamantyl)phenyl]propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
SMILESc1ccc2c(c1)C[C@H]1OC(C(Cc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)(Cc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C3=N[C@H]4c5ccccc5C[C@H]4O3)=N[C@@H]21
InChIInChI=1S/C55H58N2O2/c1-3-7-45-41(5-1)23-47-49(45)56-51(58-47)55(52-57-50-46-8-4-2-6-42(46)24-48(50)59-52,31-33-9-13-43(14-10-33)53-25-35-17-36(26-53)19-37(18-35)27-53)32-34-11-15-44(16-12-34)54-28-38-20-39(29-54)22-40(21-38)30-54/h1-16,35-40,47-50H,17-32H2/t35?,36?,37?,38?,39?,40?,47-,48-,49+,50+,53?,54?/m1/s1
InChIKeyADJVXMATVGGTOI-QNWIZFOISA-N
XLogP11.58
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.08
LogP ≤ 511.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1,3-bis[4-(1-adamantyl)phenyl]propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1,3-bis[4-(1-adamantyl)phenyl]propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole?
The IUPAC name of (3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1,3-bis[4-(1-adamantyl)phenyl]propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole (CID 162639789) is (3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1,3-bis[4-(1-adamantyl)phenyl]propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole.
What is the SMILES notation for (3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1,3-bis[4-(1-adamantyl)phenyl]propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole?
The canonical SMILES for (3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1,3-bis[4-(1-adamantyl)phenyl]propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole is c1ccc2c(c1)C[C@H]1OC(C(Cc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)(Cc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C3=N[C@H]4c5ccccc5C[C@H]4O3)=N[C@@H]21.
What is the InChIKey of (3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1,3-bis[4-(1-adamantyl)phenyl]propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole?
The InChIKey is ADJVXMATVGGTOI-QNWIZFOISA-N. The full InChI is InChI=1S/C55H58N2O2/c1-3-7-45-41(5-1)23-47-49(45)56-51(58-47)55(52-57-50-46-8-4-2-6-42(46)24-48(50)59-52,31-33-9-13-43(14-10-33)53-25-35-17-36(26-53)19-37(18-35)27-53)32-34-11-15-44(16-12-34)54-28-38-20-39(29-54)22-40(21-38)30-54/h1-16,35-40,47-50H,17-32H2/t35?,36?,37?,38?,39?,40?,47-,48-,49+,50+,53?,54?/m1/s1.
What are the key properties of (3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1,3-bis[4-(1-adamantyl)phenyl]propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole?
(3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1,3-bis[4-(1-adamantyl)phenyl]propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole has a molecular weight of 779.08 g/mol, XLogP of 11.58, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1,3-bis[4-(1-adamantyl)phenyl]propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole is sourced from PubChem (CID 162639789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).