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(7S,8R,9aR)-8-hydroxy-7,8-diphenyl-9,9a-dihydro-7H-pyrido[2,3-a]pyrrolizin-5-one

C22H18N2O2 — CID 101471307

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(7S,8R,9aR)-8-hydroxy-7,8-diphenyl-9,9a-dihydro-7H-pyrido[2,3-a]pyrrolizin-5-one
SMILESO=C1c2cccnc2[C@H]2C[C@@](O)(c3ccccc3)[C@H](c3ccccc3)N12
InChIInChI=1S/C22H18N2O2/c25-21-17-12-7-13-23-19(17)18-14-22(26,16-10-5-2-6-11-16)20(24(18)21)15-8-3-1-4-9-15/h1-13,18,20,26H,14H2/t18-,20+,22-/m1/s1
InChIKeyBOTQYHJSSCSKMB-KAGYGMCKSA-N
MW342.40 g/mol
LogP3.61
Rot. Bonds2

About (7S,8R,9aR)-8-hydroxy-7,8-diphenyl-9,9a-dihydro-7H-pyrido[2,3-a]pyrrolizin-5-one

(7S,8R,9aR)-8-hydroxy-7,8-diphenyl-9,9a-dihydro-7H-pyrido[2,3-a]pyrrolizin-5-one (PubChem CID 101471307) has the molecular formula C22H18N2O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is (7S,8R,9aR)-8-hydroxy-7,8-diphenyl-9,9a-dihydro-7H-pyrido[2,3-a]pyrrolizin-5-one.

Molecular Properties

Compound Name(7S,8R,9aR)-8-hydroxy-7,8-diphenyl-9,9a-dihydro-7H-pyrido[2,3-a]pyrrolizin-5-one
PubChem CID101471307
Molecular FormulaC22H18N2O2
Molecular Weight342.40 g/mol
Exact Mass342.14
IUPAC Name(7S,8R,9aR)-8-hydroxy-7,8-diphenyl-9,9a-dihydro-7H-pyrido[2,3-a]pyrrolizin-5-one
SMILESO=C1c2cccnc2[C@H]2C[C@@](O)(c3ccccc3)[C@H](c3ccccc3)N12
InChIInChI=1S/C22H18N2O2/c25-21-17-12-7-13-23-19(17)18-14-22(26,16-10-5-2-6-11-16)20(24(18)21)15-8-3-1-4-9-15/h1-13,18,20,26H,14H2/t18-,20+,22-/m1/s1
InChIKeyBOTQYHJSSCSKMB-KAGYGMCKSA-N
XLogP3.61
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7S,8R,9aR)-8-hydroxy-7,8-diphenyl-9,9a-dihydro-7H-pyrido[2,3-a]pyrrolizin-5-one?
The IUPAC name of (7S,8R,9aR)-8-hydroxy-7,8-diphenyl-9,9a-dihydro-7H-pyrido[2,3-a]pyrrolizin-5-one (CID 101471307) is (7S,8R,9aR)-8-hydroxy-7,8-diphenyl-9,9a-dihydro-7H-pyrido[2,3-a]pyrrolizin-5-one.
What is the SMILES notation for (7S,8R,9aR)-8-hydroxy-7,8-diphenyl-9,9a-dihydro-7H-pyrido[2,3-a]pyrrolizin-5-one?
The canonical SMILES for (7S,8R,9aR)-8-hydroxy-7,8-diphenyl-9,9a-dihydro-7H-pyrido[2,3-a]pyrrolizin-5-one is O=C1c2cccnc2[C@H]2C[C@@](O)(c3ccccc3)[C@H](c3ccccc3)N12.
What is the InChIKey of (7S,8R,9aR)-8-hydroxy-7,8-diphenyl-9,9a-dihydro-7H-pyrido[2,3-a]pyrrolizin-5-one?
The InChIKey is BOTQYHJSSCSKMB-KAGYGMCKSA-N. The full InChI is InChI=1S/C22H18N2O2/c25-21-17-12-7-13-23-19(17)18-14-22(26,16-10-5-2-6-11-16)20(24(18)21)15-8-3-1-4-9-15/h1-13,18,20,26H,14H2/t18-,20+,22-/m1/s1.
What are the key properties of (7S,8R,9aR)-8-hydroxy-7,8-diphenyl-9,9a-dihydro-7H-pyrido[2,3-a]pyrrolizin-5-one?
(7S,8R,9aR)-8-hydroxy-7,8-diphenyl-9,9a-dihydro-7H-pyrido[2,3-a]pyrrolizin-5-one has a molecular weight of 342.40 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8R,9aR)-8-hydroxy-7,8-diphenyl-9,9a-dihydro-7H-pyrido[2,3-a]pyrrolizin-5-one is sourced from PubChem (CID 101471307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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