(3aS,5S,6S,7aR)-6-(2-phenylimidazol-1-yl)-2-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C20H27N3O — CID 171155945

IUPAC(3aS,5S,6S,7aR)-6-(2-phenylimidazol-1-yl)-2-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCC(C)N1C[C@H]2C[C@H](O)[C@@H](n3ccnc3-c3ccccc3)C[C@H]2C1
InChIInChI=1S/C20H27N3O/c1-14(2)22-12-16-10-18(19(24)11-17(16)13-22)23-9-8-21-20(23)15-6-4-3-5-7-15/h3-9,14,16-19,24H,10-13H2,1-2H3/t16-,17+,18-,19-/m0/s1
InChIKeyDYHIVTPSAMLSJP-RDGPPVDQSA-N
MW325.46 g/mol
LogP3.20
Rot. Bonds3

About (3aS,5S,6S,7aR)-6-(2-phenylimidazol-1-yl)-2-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

(3aS,5S,6S,7aR)-6-(2-phenylimidazol-1-yl)-2-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 171155945) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is (3aS,5S,6S,7aR)-6-(2-phenylimidazol-1-yl)-2-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aS,5S,6S,7aR)-6-(2-phenylimidazol-1-yl)-2-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID171155945
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC Name(3aS,5S,6S,7aR)-6-(2-phenylimidazol-1-yl)-2-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCC(C)N1C[C@H]2C[C@H](O)[C@@H](n3ccnc3-c3ccccc3)C[C@H]2C1
InChIInChI=1S/C20H27N3O/c1-14(2)22-12-16-10-18(19(24)11-17(16)13-22)23-9-8-21-20(23)15-6-4-3-5-7-15/h3-9,14,16-19,24H,10-13H2,1-2H3/t16-,17+,18-,19-/m0/s1
InChIKeyDYHIVTPSAMLSJP-RDGPPVDQSA-N
XLogP3.20
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,5S,6S,7aR)-6-(2-phenylimidazol-1-yl)-2-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6S,7aR)-6-(2-phenylimidazol-1-yl)-2-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aS,5S,6S,7aR)-6-(2-phenylimidazol-1-yl)-2-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 171155945) is (3aS,5S,6S,7aR)-6-(2-phenylimidazol-1-yl)-2-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (3aS,5S,6S,7aR)-6-(2-phenylimidazol-1-yl)-2-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aS,5S,6S,7aR)-6-(2-phenylimidazol-1-yl)-2-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is CC(C)N1C[C@H]2C[C@H](O)[C@@H](n3ccnc3-c3ccccc3)C[C@H]2C1.
What is the InChIKey of (3aS,5S,6S,7aR)-6-(2-phenylimidazol-1-yl)-2-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is DYHIVTPSAMLSJP-RDGPPVDQSA-N. The full InChI is InChI=1S/C20H27N3O/c1-14(2)22-12-16-10-18(19(24)11-17(16)13-22)23-9-8-21-20(23)15-6-4-3-5-7-15/h3-9,14,16-19,24H,10-13H2,1-2H3/t16-,17+,18-,19-/m0/s1.
What are the key properties of (3aS,5S,6S,7aR)-6-(2-phenylimidazol-1-yl)-2-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aS,5S,6S,7aR)-6-(2-phenylimidazol-1-yl)-2-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 325.46 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6S,7aR)-6-(2-phenylimidazol-1-yl)-2-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 171155945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).