(3'S,5'R)-4-benzyl-1',3-diphenylspiro[1,2,4-oxadiazole-5,4'-adamantane]

C30H30N2O — CID 10765287

IUPAC(3'S,5'R)-4-benzyl-1',3-diphenylspiro[1,2,4-oxadiazole-5,4'-adamantane]
SMILESc1ccc(CN2C(c3ccccc3)=NOC23[C@@H]2CC4C[C@H]3CC(c3ccccc3)(C4)C2)cc1
InChIInChI=1S/C30H30N2O/c1-4-10-22(11-5-1)21-32-28(24-12-6-2-7-13-24)31-33-30(32)26-16-23-17-27(30)20-29(18-23,19-26)25-14-8-3-9-15-25/h1-15,23,26-27H,16-21H2/t23?,26-,27+,29?,30?
InChIKeySNWRGDQQALJPQB-OPQJPIDASA-N
MW434.58 g/mol
LogP6.35
Rot. Bonds4

About (3'S,5'R)-4-benzyl-1',3-diphenylspiro[1,2,4-oxadiazole-5,4'-adamantane]

(3'S,5'R)-4-benzyl-1',3-diphenylspiro[1,2,4-oxadiazole-5,4'-adamantane] (PubChem CID 10765287) has the molecular formula C30H30N2O and a molecular weight of 434.58 g/mol. Its IUPAC name is (3'S,5'R)-4-benzyl-1',3-diphenylspiro[1,2,4-oxadiazole-5,4'-adamantane].

Molecular Properties

Compound Name(3'S,5'R)-4-benzyl-1',3-diphenylspiro[1,2,4-oxadiazole-5,4'-adamantane]
PubChem CID10765287
Molecular FormulaC30H30N2O
Molecular Weight434.58 g/mol
Exact Mass434.24
IUPAC Name(3'S,5'R)-4-benzyl-1',3-diphenylspiro[1,2,4-oxadiazole-5,4'-adamantane]
SMILESc1ccc(CN2C(c3ccccc3)=NOC23[C@@H]2CC4C[C@H]3CC(c3ccccc3)(C4)C2)cc1
InChIInChI=1S/C30H30N2O/c1-4-10-22(11-5-1)21-32-28(24-12-6-2-7-13-24)31-33-30(32)26-16-23-17-27(30)20-29(18-23,19-26)25-14-8-3-9-15-25/h1-15,23,26-27H,16-21H2/t23?,26-,27+,29?,30?
InChIKeySNWRGDQQALJPQB-OPQJPIDASA-N
XLogP6.35
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3'S,5'R)-4-benzyl-1',3-diphenylspiro[1,2,4-oxadiazole-5,4'-adamantane]?
The IUPAC name of (3'S,5'R)-4-benzyl-1',3-diphenylspiro[1,2,4-oxadiazole-5,4'-adamantane] (CID 10765287) is (3'S,5'R)-4-benzyl-1',3-diphenylspiro[1,2,4-oxadiazole-5,4'-adamantane].
What is the SMILES notation for (3'S,5'R)-4-benzyl-1',3-diphenylspiro[1,2,4-oxadiazole-5,4'-adamantane]?
The canonical SMILES for (3'S,5'R)-4-benzyl-1',3-diphenylspiro[1,2,4-oxadiazole-5,4'-adamantane] is c1ccc(CN2C(c3ccccc3)=NOC23[C@@H]2CC4C[C@H]3CC(c3ccccc3)(C4)C2)cc1.
What is the InChIKey of (3'S,5'R)-4-benzyl-1',3-diphenylspiro[1,2,4-oxadiazole-5,4'-adamantane]?
The InChIKey is SNWRGDQQALJPQB-OPQJPIDASA-N. The full InChI is InChI=1S/C30H30N2O/c1-4-10-22(11-5-1)21-32-28(24-12-6-2-7-13-24)31-33-30(32)26-16-23-17-27(30)20-29(18-23,19-26)25-14-8-3-9-15-25/h1-15,23,26-27H,16-21H2/t23?,26-,27+,29?,30?.
What are the key properties of (3'S,5'R)-4-benzyl-1',3-diphenylspiro[1,2,4-oxadiazole-5,4'-adamantane]?
(3'S,5'R)-4-benzyl-1',3-diphenylspiro[1,2,4-oxadiazole-5,4'-adamantane] has a molecular weight of 434.58 g/mol, XLogP of 6.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3'S,5'R)-4-benzyl-1',3-diphenylspiro[1,2,4-oxadiazole-5,4'-adamantane] is sourced from PubChem (CID 10765287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).