1-[(3aR,4S,9bR)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]ethanone

C20H22N2O2 — CID 54665662

IUPAC1-[(3aR,4S,9bR)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]ethanone
SMILESCC(=O)N1CC[C@@H]2[C@@H](CO)Nc3ccc(-c4ccccc4)cc3[C@@H]21
InChIInChI=1S/C20H22N2O2/c1-13(24)22-10-9-16-19(12-23)21-18-8-7-15(11-17(18)20(16)22)14-5-3-2-4-6-14/h2-8,11,16,19-21,23H,9-10,12H2,1H3/t16-,19-,20-/m1/s1
InChIKeyCAEJHMWMFOIKHT-NSISKUIASA-N
MW322.41 g/mol
LogP3.05
Rot. Bonds2

About 1-[(3aR,4S,9bR)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]ethanone

1-[(3aR,4S,9bR)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]ethanone (PubChem CID 54665662) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 1-[(3aR,4S,9bR)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3aR,4S,9bR)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]ethanone
PubChem CID54665662
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name1-[(3aR,4S,9bR)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]ethanone
SMILESCC(=O)N1CC[C@@H]2[C@@H](CO)Nc3ccc(-c4ccccc4)cc3[C@@H]21
InChIInChI=1S/C20H22N2O2/c1-13(24)22-10-9-16-19(12-23)21-18-8-7-15(11-17(18)20(16)22)14-5-3-2-4-6-14/h2-8,11,16,19-21,23H,9-10,12H2,1H3/t16-,19-,20-/m1/s1
InChIKeyCAEJHMWMFOIKHT-NSISKUIASA-N
XLogP3.05
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(3aR,4S,9bR)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4S,9bR)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]ethanone?
The IUPAC name of 1-[(3aR,4S,9bR)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]ethanone (CID 54665662) is 1-[(3aR,4S,9bR)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[(3aR,4S,9bR)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]ethanone?
The canonical SMILES for 1-[(3aR,4S,9bR)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]ethanone is CC(=O)N1CC[C@@H]2[C@@H](CO)Nc3ccc(-c4ccccc4)cc3[C@@H]21.
What is the InChIKey of 1-[(3aR,4S,9bR)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]ethanone?
The InChIKey is CAEJHMWMFOIKHT-NSISKUIASA-N. The full InChI is InChI=1S/C20H22N2O2/c1-13(24)22-10-9-16-19(12-23)21-18-8-7-15(11-17(18)20(16)22)14-5-3-2-4-6-14/h2-8,11,16,19-21,23H,9-10,12H2,1H3/t16-,19-,20-/m1/s1.
What are the key properties of 1-[(3aR,4S,9bR)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]ethanone?
1-[(3aR,4S,9bR)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]ethanone has a molecular weight of 322.41 g/mol, XLogP of 3.05, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4S,9bR)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]ethanone is sourced from PubChem (CID 54665662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).