(4-chlorophenyl)-(1,3-dihydroxy-2-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[3,4-a]pyrrolizin-4-yl)methanone

C22H19ClN2O3 — CID 91896951

IUPAC(4-chlorophenyl)-(1,3-dihydroxy-2-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[3,4-a]pyrrolizin-4-yl)methanone
SMILESO=C(c1ccc(Cl)cc1)C1c2c(c(O)n(-c3ccccc3)c2O)C2CCCN21
InChIInChI=1S/C22H19ClN2O3/c23-14-10-8-13(9-11-14)20(26)19-18-17(16-7-4-12-24(16)19)21(27)25(22(18)28)15-5-2-1-3-6-15/h1-3,5-6,8-11,16,19,27-28H,4,7,12H2
InChIKeyJYLRYJNYVUVJKT-UHFFFAOYSA-N
MW394.86 g/mol
LogP4.62
Rot. Bonds3

About (4-chlorophenyl)-(1,3-dihydroxy-2-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[3,4-a]pyrrolizin-4-yl)methanone

(4-chlorophenyl)-(1,3-dihydroxy-2-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[3,4-a]pyrrolizin-4-yl)methanone (PubChem CID 91896951) has the molecular formula C22H19ClN2O3 and a molecular weight of 394.86 g/mol. Its IUPAC name is (4-chlorophenyl)-(1,3-dihydroxy-2-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[3,4-a]pyrrolizin-4-yl)methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-(1,3-dihydroxy-2-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[3,4-a]pyrrolizin-4-yl)methanone
PubChem CID91896951
Molecular FormulaC22H19ClN2O3
Molecular Weight394.86 g/mol
Exact Mass394.11
IUPAC Name(4-chlorophenyl)-(1,3-dihydroxy-2-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[3,4-a]pyrrolizin-4-yl)methanone
SMILESO=C(c1ccc(Cl)cc1)C1c2c(c(O)n(-c3ccccc3)c2O)C2CCCN21
InChIInChI=1S/C22H19ClN2O3/c23-14-10-8-13(9-11-14)20(26)19-18-17(16-7-4-12-24(16)19)21(27)25(22(18)28)15-5-2-1-3-6-15/h1-3,5-6,8-11,16,19,27-28H,4,7,12H2
InChIKeyJYLRYJNYVUVJKT-UHFFFAOYSA-N
XLogP4.62
TPSA65.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-(1,3-dihydroxy-2-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[3,4-a]pyrrolizin-4-yl)methanone?
The IUPAC name of (4-chlorophenyl)-(1,3-dihydroxy-2-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[3,4-a]pyrrolizin-4-yl)methanone (CID 91896951) is (4-chlorophenyl)-(1,3-dihydroxy-2-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[3,4-a]pyrrolizin-4-yl)methanone.
What is the SMILES notation for (4-chlorophenyl)-(1,3-dihydroxy-2-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[3,4-a]pyrrolizin-4-yl)methanone?
The canonical SMILES for (4-chlorophenyl)-(1,3-dihydroxy-2-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[3,4-a]pyrrolizin-4-yl)methanone is O=C(c1ccc(Cl)cc1)C1c2c(c(O)n(-c3ccccc3)c2O)C2CCCN21.
What is the InChIKey of (4-chlorophenyl)-(1,3-dihydroxy-2-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[3,4-a]pyrrolizin-4-yl)methanone?
The InChIKey is JYLRYJNYVUVJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O3/c23-14-10-8-13(9-11-14)20(26)19-18-17(16-7-4-12-24(16)19)21(27)25(22(18)28)15-5-2-1-3-6-15/h1-3,5-6,8-11,16,19,27-28H,4,7,12H2.
What are the key properties of (4-chlorophenyl)-(1,3-dihydroxy-2-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[3,4-a]pyrrolizin-4-yl)methanone?
(4-chlorophenyl)-(1,3-dihydroxy-2-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[3,4-a]pyrrolizin-4-yl)methanone has a molecular weight of 394.86 g/mol, XLogP of 4.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-(1,3-dihydroxy-2-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[3,4-a]pyrrolizin-4-yl)methanone is sourced from PubChem (CID 91896951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).