[(3aR,4R,9bR)-4-(hydroxymethyl)-8-[2-(2-methoxyphenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(4-fluorophenyl)methanone

C28H25FN2O3 — CID 54665972

IUPAC[(3aR,4R,9bR)-4-(hydroxymethyl)-8-[2-(2-methoxyphenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(4-fluorophenyl)methanone
SMILESCOc1ccccc1C#Cc1ccc2c(c1)[C@H]1[C@H](CCN1C(=O)c1ccc(F)cc1)[C@H](CO)N2
InChIInChI=1S/C28H25FN2O3/c1-34-26-5-3-2-4-19(26)8-6-18-7-13-24-23(16-18)27-22(25(17-32)30-24)14-15-31(27)28(33)20-9-11-21(29)12-10-20/h2-5,7,9-13,16,22,25,27,30,32H,14-15,17H2,1H3/t22-,25+,27-/m1/s1
InChIKeyVRGSZUZZWQHOGJ-BUALBWRZSA-N
MW456.52 g/mol
LogP4.22
Rot. Bonds3

About [(3aR,4R,9bR)-4-(hydroxymethyl)-8-[2-(2-methoxyphenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(4-fluorophenyl)methanone

[(3aR,4R,9bR)-4-(hydroxymethyl)-8-[2-(2-methoxyphenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(4-fluorophenyl)methanone (PubChem CID 54665972) has the molecular formula C28H25FN2O3 and a molecular weight of 456.52 g/mol. Its IUPAC name is [(3aR,4R,9bR)-4-(hydroxymethyl)-8-[2-(2-methoxyphenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[(3aR,4R,9bR)-4-(hydroxymethyl)-8-[2-(2-methoxyphenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(4-fluorophenyl)methanone
PubChem CID54665972
Molecular FormulaC28H25FN2O3
Molecular Weight456.52 g/mol
Exact Mass456.18
IUPAC Name[(3aR,4R,9bR)-4-(hydroxymethyl)-8-[2-(2-methoxyphenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(4-fluorophenyl)methanone
SMILESCOc1ccccc1C#Cc1ccc2c(c1)[C@H]1[C@H](CCN1C(=O)c1ccc(F)cc1)[C@H](CO)N2
InChIInChI=1S/C28H25FN2O3/c1-34-26-5-3-2-4-19(26)8-6-18-7-13-24-23(16-18)27-22(25(17-32)30-24)14-15-31(27)28(33)20-9-11-21(29)12-10-20/h2-5,7,9-13,16,22,25,27,30,32H,14-15,17H2,1H3/t22-,25+,27-/m1/s1
InChIKeyVRGSZUZZWQHOGJ-BUALBWRZSA-N
XLogP4.22
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3aR,4R,9bR)-4-(hydroxymethyl)-8-[2-(2-methoxyphenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(4-fluorophenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,9bR)-4-(hydroxymethyl)-8-[2-(2-methoxyphenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [(3aR,4R,9bR)-4-(hydroxymethyl)-8-[2-(2-methoxyphenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(4-fluorophenyl)methanone (CID 54665972) is [(3aR,4R,9bR)-4-(hydroxymethyl)-8-[2-(2-methoxyphenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [(3aR,4R,9bR)-4-(hydroxymethyl)-8-[2-(2-methoxyphenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [(3aR,4R,9bR)-4-(hydroxymethyl)-8-[2-(2-methoxyphenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(4-fluorophenyl)methanone is COc1ccccc1C#Cc1ccc2c(c1)[C@H]1[C@H](CCN1C(=O)c1ccc(F)cc1)[C@H](CO)N2.
What is the InChIKey of [(3aR,4R,9bR)-4-(hydroxymethyl)-8-[2-(2-methoxyphenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(4-fluorophenyl)methanone?
The InChIKey is VRGSZUZZWQHOGJ-BUALBWRZSA-N. The full InChI is InChI=1S/C28H25FN2O3/c1-34-26-5-3-2-4-19(26)8-6-18-7-13-24-23(16-18)27-22(25(17-32)30-24)14-15-31(27)28(33)20-9-11-21(29)12-10-20/h2-5,7,9-13,16,22,25,27,30,32H,14-15,17H2,1H3/t22-,25+,27-/m1/s1.
What are the key properties of [(3aR,4R,9bR)-4-(hydroxymethyl)-8-[2-(2-methoxyphenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(4-fluorophenyl)methanone?
[(3aR,4R,9bR)-4-(hydroxymethyl)-8-[2-(2-methoxyphenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(4-fluorophenyl)methanone has a molecular weight of 456.52 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,9bR)-4-(hydroxymethyl)-8-[2-(2-methoxyphenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 54665972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).