(7aS)-3-phenyl-7a-[4-(2-phenylethyl)cyclohexyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one

C26H31NO2 — CID 70661247

IUPAC(7aS)-3-phenyl-7a-[4-(2-phenylethyl)cyclohexyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
SMILESO=C1CC[C@@]2(C3CCC(CCc4ccccc4)CC3)OCC(c3ccccc3)N12
InChIInChI=1S/C26H31NO2/c28-25-17-18-26(27(25)24(19-29-26)22-9-5-2-6-10-22)23-15-13-21(14-16-23)12-11-20-7-3-1-4-8-20/h1-10,21,23-24H,11-19H2/t21?,23?,24?,26-/m0/s1
InChIKeyPPEVKPWBQNWRMI-PXFISISLSA-N
MW389.54 g/mol
LogP5.52
Rot. Bonds5

About (7aS)-3-phenyl-7a-[4-(2-phenylethyl)cyclohexyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one

(7aS)-3-phenyl-7a-[4-(2-phenylethyl)cyclohexyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one (PubChem CID 70661247) has the molecular formula C26H31NO2 and a molecular weight of 389.54 g/mol. Its IUPAC name is (7aS)-3-phenyl-7a-[4-(2-phenylethyl)cyclohexyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one.

Molecular Properties

Compound Name(7aS)-3-phenyl-7a-[4-(2-phenylethyl)cyclohexyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
PubChem CID70661247
Molecular FormulaC26H31NO2
Molecular Weight389.54 g/mol
Exact Mass389.24
IUPAC Name(7aS)-3-phenyl-7a-[4-(2-phenylethyl)cyclohexyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
SMILESO=C1CC[C@@]2(C3CCC(CCc4ccccc4)CC3)OCC(c3ccccc3)N12
InChIInChI=1S/C26H31NO2/c28-25-17-18-26(27(25)24(19-29-26)22-9-5-2-6-10-22)23-15-13-21(14-16-23)12-11-20-7-3-1-4-8-20/h1-10,21,23-24H,11-19H2/t21?,23?,24?,26-/m0/s1
InChIKeyPPEVKPWBQNWRMI-PXFISISLSA-N
XLogP5.52
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.54
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (7aS)-3-phenyl-7a-[4-(2-phenylethyl)cyclohexyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The IUPAC name of (7aS)-3-phenyl-7a-[4-(2-phenylethyl)cyclohexyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one (CID 70661247) is (7aS)-3-phenyl-7a-[4-(2-phenylethyl)cyclohexyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one.
What is the SMILES notation for (7aS)-3-phenyl-7a-[4-(2-phenylethyl)cyclohexyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The canonical SMILES for (7aS)-3-phenyl-7a-[4-(2-phenylethyl)cyclohexyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one is O=C1CC[C@@]2(C3CCC(CCc4ccccc4)CC3)OCC(c3ccccc3)N12.
What is the InChIKey of (7aS)-3-phenyl-7a-[4-(2-phenylethyl)cyclohexyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The InChIKey is PPEVKPWBQNWRMI-PXFISISLSA-N. The full InChI is InChI=1S/C26H31NO2/c28-25-17-18-26(27(25)24(19-29-26)22-9-5-2-6-10-22)23-15-13-21(14-16-23)12-11-20-7-3-1-4-8-20/h1-10,21,23-24H,11-19H2/t21?,23?,24?,26-/m0/s1.
What are the key properties of (7aS)-3-phenyl-7a-[4-(2-phenylethyl)cyclohexyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
(7aS)-3-phenyl-7a-[4-(2-phenylethyl)cyclohexyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one has a molecular weight of 389.54 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-3-phenyl-7a-[4-(2-phenylethyl)cyclohexyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one is sourced from PubChem (CID 70661247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).