[(3aS,4S,9bS)-1-(1,3-benzodioxol-5-ylmethyl)-8-[2-(4-fluorophenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol

C28H25FN2O3 — CID 54664790

IUPAC[(3aS,4S,9bS)-1-(1,3-benzodioxol-5-ylmethyl)-8-[2-(4-fluorophenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
SMILESOC[C@H]1Nc2ccc(C#Cc3ccc(F)cc3)cc2[C@@H]2[C@H]1CCN2Cc1ccc2c(c1)OCO2
InChIInChI=1S/C28H25FN2O3/c29-21-7-3-18(4-8-21)1-2-19-5-9-24-23(13-19)28-22(25(16-32)30-24)11-12-31(28)15-20-6-10-26-27(14-20)34-17-33-26/h3-10,13-14,22,25,28,30,32H,11-12,15-17H2/t22-,25+,28-/m0/s1
InChIKeyPDJAAYZWMZIDIM-DLNIMUOOSA-N
MW456.52 g/mol
LogP4.30
Rot. Bonds3

About [(3aS,4S,9bS)-1-(1,3-benzodioxol-5-ylmethyl)-8-[2-(4-fluorophenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol

[(3aS,4S,9bS)-1-(1,3-benzodioxol-5-ylmethyl)-8-[2-(4-fluorophenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol (PubChem CID 54664790) has the molecular formula C28H25FN2O3 and a molecular weight of 456.52 g/mol. Its IUPAC name is [(3aS,4S,9bS)-1-(1,3-benzodioxol-5-ylmethyl)-8-[2-(4-fluorophenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol.

Molecular Properties

Compound Name[(3aS,4S,9bS)-1-(1,3-benzodioxol-5-ylmethyl)-8-[2-(4-fluorophenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
PubChem CID54664790
Molecular FormulaC28H25FN2O3
Molecular Weight456.52 g/mol
Exact Mass456.18
IUPAC Name[(3aS,4S,9bS)-1-(1,3-benzodioxol-5-ylmethyl)-8-[2-(4-fluorophenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
SMILESOC[C@H]1Nc2ccc(C#Cc3ccc(F)cc3)cc2[C@@H]2[C@H]1CCN2Cc1ccc2c(c1)OCO2
InChIInChI=1S/C28H25FN2O3/c29-21-7-3-18(4-8-21)1-2-19-5-9-24-23(13-19)28-22(25(16-32)30-24)11-12-31(28)15-20-6-10-26-27(14-20)34-17-33-26/h3-10,13-14,22,25,28,30,32H,11-12,15-17H2/t22-,25+,28-/m0/s1
InChIKeyPDJAAYZWMZIDIM-DLNIMUOOSA-N
XLogP4.30
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(3aS,4S,9bS)-1-(1,3-benzodioxol-5-ylmethyl)-8-[2-(4-fluorophenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,9bS)-1-(1,3-benzodioxol-5-ylmethyl)-8-[2-(4-fluorophenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
The IUPAC name of [(3aS,4S,9bS)-1-(1,3-benzodioxol-5-ylmethyl)-8-[2-(4-fluorophenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol (CID 54664790) is [(3aS,4S,9bS)-1-(1,3-benzodioxol-5-ylmethyl)-8-[2-(4-fluorophenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol.
What is the SMILES notation for [(3aS,4S,9bS)-1-(1,3-benzodioxol-5-ylmethyl)-8-[2-(4-fluorophenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
The canonical SMILES for [(3aS,4S,9bS)-1-(1,3-benzodioxol-5-ylmethyl)-8-[2-(4-fluorophenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol is OC[C@H]1Nc2ccc(C#Cc3ccc(F)cc3)cc2[C@@H]2[C@H]1CCN2Cc1ccc2c(c1)OCO2.
What is the InChIKey of [(3aS,4S,9bS)-1-(1,3-benzodioxol-5-ylmethyl)-8-[2-(4-fluorophenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
The InChIKey is PDJAAYZWMZIDIM-DLNIMUOOSA-N. The full InChI is InChI=1S/C28H25FN2O3/c29-21-7-3-18(4-8-21)1-2-19-5-9-24-23(13-19)28-22(25(16-32)30-24)11-12-31(28)15-20-6-10-26-27(14-20)34-17-33-26/h3-10,13-14,22,25,28,30,32H,11-12,15-17H2/t22-,25+,28-/m0/s1.
What are the key properties of [(3aS,4S,9bS)-1-(1,3-benzodioxol-5-ylmethyl)-8-[2-(4-fluorophenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
[(3aS,4S,9bS)-1-(1,3-benzodioxol-5-ylmethyl)-8-[2-(4-fluorophenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol has a molecular weight of 456.52 g/mol, XLogP of 4.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,9bS)-1-(1,3-benzodioxol-5-ylmethyl)-8-[2-(4-fluorophenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol is sourced from PubChem (CID 54664790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).