[(3aS,4R,9bR)-4-(hydroxymethyl)-5-methyl-8-(2-pyridin-3-ylethynyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(3-fluorophenyl)methanone

C27H24FN3O2 — CID 134829827

IUPAC[(3aS,4R,9bR)-4-(hydroxymethyl)-5-methyl-8-(2-pyridin-3-ylethynyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(3-fluorophenyl)methanone
SMILESCN1c2ccc(C#Cc3cccnc3)cc2[C@H]2[C@H](CCN2C(=O)c2cccc(F)c2)[C@@H]1CO
InChIInChI=1S/C27H24FN3O2/c1-30-24-10-9-18(7-8-19-4-3-12-29-16-19)14-23(24)26-22(25(30)17-32)11-13-31(26)27(33)20-5-2-6-21(28)15-20/h2-6,9-10,12,14-16,22,25-26,32H,11,13,17H2,1H3/t22-,25+,26-/m1/s1
InChIKeyTVGDYLSRILWCFN-ZSQFBXSQSA-N
MW441.51 g/mol
LogP3.63
Rot. Bonds2

About [(3aS,4R,9bR)-4-(hydroxymethyl)-5-methyl-8-(2-pyridin-3-ylethynyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(3-fluorophenyl)methanone

[(3aS,4R,9bR)-4-(hydroxymethyl)-5-methyl-8-(2-pyridin-3-ylethynyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(3-fluorophenyl)methanone (PubChem CID 134829827) has the molecular formula C27H24FN3O2 and a molecular weight of 441.51 g/mol. Its IUPAC name is [(3aS,4R,9bR)-4-(hydroxymethyl)-5-methyl-8-(2-pyridin-3-ylethynyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[(3aS,4R,9bR)-4-(hydroxymethyl)-5-methyl-8-(2-pyridin-3-ylethynyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(3-fluorophenyl)methanone
PubChem CID134829827
Molecular FormulaC27H24FN3O2
Molecular Weight441.51 g/mol
Exact Mass441.19
IUPAC Name[(3aS,4R,9bR)-4-(hydroxymethyl)-5-methyl-8-(2-pyridin-3-ylethynyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(3-fluorophenyl)methanone
SMILESCN1c2ccc(C#Cc3cccnc3)cc2[C@H]2[C@H](CCN2C(=O)c2cccc(F)c2)[C@@H]1CO
InChIInChI=1S/C27H24FN3O2/c1-30-24-10-9-18(7-8-19-4-3-12-29-16-19)14-23(24)26-22(25(30)17-32)11-13-31(26)27(33)20-5-2-6-21(28)15-20/h2-6,9-10,12,14-16,22,25-26,32H,11,13,17H2,1H3/t22-,25+,26-/m1/s1
InChIKeyTVGDYLSRILWCFN-ZSQFBXSQSA-N
XLogP3.63
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3aR,4R,9bS)-4-(hydroxymethyl)-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(3-fluorophenyl)methanone
CID 54666261
[(3aR,4S,9bS)-4-(hydroxymethyl)-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(3-fluorophenyl)methanone
CID 134829866
[(3aR,4R,9bS)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyrazin-2-ylmethanone
CID 134829710
[(3aR,4S,9bS)-4-(hydroxymethyl)-8-[2-(4-methoxyphenyl)ethynyl]-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyrazin-2-ylmethanone
CID 134829821
[(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(1,3-benzodioxol-5-yl)methanone
CID 54665546
[(3aS,4R,9bR)-8-bromo-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(4-fluorophenyl)methanone
CID 134829704
[(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclopentylmethanone
CID 54665890
3-[(3aS,4S,9bR)-4-(hydroxymethyl)-5-methyl-1-(pyridine-4-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide
CID 54665526
1-[(3aR,4S,9bS)-4-(hydroxymethyl)-5-methyl-8-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-3-ylethanone
CID 54664818
[(3aS,4S,9bS)-4-(hydroxymethyl)-8-(2-pyridin-3-ylethynyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-pyridin-2-ylmethanone
CID 54665321
[(3aR,4R,9bS)-4-(hydroxymethyl)-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(2-fluorophenyl)methanone
CID 54666141
[(3aR,4R,9bS)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyridin-2-ylmethanone
CID 134829893

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,9bR)-4-(hydroxymethyl)-5-methyl-8-(2-pyridin-3-ylethynyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [(3aS,4R,9bR)-4-(hydroxymethyl)-5-methyl-8-(2-pyridin-3-ylethynyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(3-fluorophenyl)methanone (CID 134829827) is [(3aS,4R,9bR)-4-(hydroxymethyl)-5-methyl-8-(2-pyridin-3-ylethynyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [(3aS,4R,9bR)-4-(hydroxymethyl)-5-methyl-8-(2-pyridin-3-ylethynyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [(3aS,4R,9bR)-4-(hydroxymethyl)-5-methyl-8-(2-pyridin-3-ylethynyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(3-fluorophenyl)methanone is CN1c2ccc(C#Cc3cccnc3)cc2[C@H]2[C@H](CCN2C(=O)c2cccc(F)c2)[C@@H]1CO.
What is the InChIKey of [(3aS,4R,9bR)-4-(hydroxymethyl)-5-methyl-8-(2-pyridin-3-ylethynyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(3-fluorophenyl)methanone?
The InChIKey is TVGDYLSRILWCFN-ZSQFBXSQSA-N. The full InChI is InChI=1S/C27H24FN3O2/c1-30-24-10-9-18(7-8-19-4-3-12-29-16-19)14-23(24)26-22(25(30)17-32)11-13-31(26)27(33)20-5-2-6-21(28)15-20/h2-6,9-10,12,14-16,22,25-26,32H,11,13,17H2,1H3/t22-,25+,26-/m1/s1.
What are the key properties of [(3aS,4R,9bR)-4-(hydroxymethyl)-5-methyl-8-(2-pyridin-3-ylethynyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(3-fluorophenyl)methanone?
[(3aS,4R,9bR)-4-(hydroxymethyl)-5-methyl-8-(2-pyridin-3-ylethynyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(3-fluorophenyl)methanone has a molecular weight of 441.51 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,9bR)-4-(hydroxymethyl)-5-methyl-8-(2-pyridin-3-ylethynyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 134829827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).