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

C28H24N2O4 — CID 54665221

IUPAC[(3aR,4S,9bR)-4-(hydroxymethyl)-8-(2-phenylethynyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(1,3-benzodioxol-5-yl)methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CC[C@@H]2[C@@H](CO)Nc3ccc(C#Cc4ccccc4)cc3[C@@H]21
InChIInChI=1S/C28H24N2O4/c31-16-24-21-12-13-30(28(32)20-9-11-25-26(15-20)34-17-33-25)27(21)22-14-19(8-10-23(22)29-24)7-6-18-4-2-1-3-5-18/h1-5,8-11,14-15,21,24,27,29,31H,12-13,16-17H2/t21-,24-,27-/m1/s1
InChIKeyYBDZRUHFJSYPOP-GNMGOMLTSA-N
MW452.51 g/mol
LogP3.80
Rot. Bonds2

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

[(3aR,4S,9bR)-4-(hydroxymethyl)-8-(2-phenylethynyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(1,3-benzodioxol-5-yl)methanone (PubChem CID 54665221) has the molecular formula C28H24N2O4 and a molecular weight of 452.51 g/mol. Its IUPAC name is [(3aR,4S,9bR)-4-(hydroxymethyl)-8-(2-phenylethynyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(1,3-benzodioxol-5-yl)methanone.

Molecular Properties

Compound Name[(3aR,4S,9bR)-4-(hydroxymethyl)-8-(2-phenylethynyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(1,3-benzodioxol-5-yl)methanone
PubChem CID54665221
Molecular FormulaC28H24N2O4
Molecular Weight452.51 g/mol
Exact Mass452.17
IUPAC Name[(3aR,4S,9bR)-4-(hydroxymethyl)-8-(2-phenylethynyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(1,3-benzodioxol-5-yl)methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CC[C@@H]2[C@@H](CO)Nc3ccc(C#Cc4ccccc4)cc3[C@@H]21
InChIInChI=1S/C28H24N2O4/c31-16-24-21-12-13-30(28(32)20-9-11-25-26(15-20)34-17-33-25)27(21)22-14-19(8-10-23(22)29-24)7-6-18-4-2-1-3-5-18/h1-5,8-11,14-15,21,24,27,29,31H,12-13,16-17H2/t21-,24-,27-/m1/s1
InChIKeyYBDZRUHFJSYPOP-GNMGOMLTSA-N
XLogP3.80
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

[(3aR,4S,9bR)-8-[2-(2-fluorophenyl)ethynyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-phenylmethanone
CID 54666225
3-[(3aS,4S,9bS)-1-(1,3-benzodioxole-5-carbonyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide
CID 54665229
[(3aS,4S,9bS)-4-(hydroxymethyl)-8-[2-(4-methoxyphenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-pyridin-4-ylmethanone
CID 54665385
[(3aS,4S,9bS)-4-(hydroxymethyl)-8-[2-(4-methoxyphenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(2-fluorophenyl)methanone
CID 54666129
1-[(3aS,4S,9bS)-8-[2-(4-fluorophenyl)ethynyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-methoxyethanone
CID 54664947
1-[(3aR,4S,9bR)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-cyclopropylethanone
CID 54665076
1-[(3aS,4S,9bS)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-cyclopropylethanone
CID 54665075
[(3aS,4R,9bS)-8-[2-(2-fluorophenyl)ethynyl]-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
CID 134829629
[(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
5-(2-phenylethynyl)-1,3-benzodioxole
CID 101498282
1,3-benzodioxol-5-yl-[(2S)-2-benzylpyrrolidin-1-yl]methanone
CID 32822886
[(3aR,4R,9bR)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclopropylmethanone
CID 54666214

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,9bR)-4-(hydroxymethyl)-8-(2-phenylethynyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(1,3-benzodioxol-5-yl)methanone?
The IUPAC name of [(3aR,4S,9bR)-4-(hydroxymethyl)-8-(2-phenylethynyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(1,3-benzodioxol-5-yl)methanone (CID 54665221) is [(3aR,4S,9bR)-4-(hydroxymethyl)-8-(2-phenylethynyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(1,3-benzodioxol-5-yl)methanone.
What is the SMILES notation for [(3aR,4S,9bR)-4-(hydroxymethyl)-8-(2-phenylethynyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(1,3-benzodioxol-5-yl)methanone?
The canonical SMILES for [(3aR,4S,9bR)-4-(hydroxymethyl)-8-(2-phenylethynyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(1,3-benzodioxol-5-yl)methanone is O=C(c1ccc2c(c1)OCO2)N1CC[C@@H]2[C@@H](CO)Nc3ccc(C#Cc4ccccc4)cc3[C@@H]21.
What is the InChIKey of [(3aR,4S,9bR)-4-(hydroxymethyl)-8-(2-phenylethynyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(1,3-benzodioxol-5-yl)methanone?
The InChIKey is YBDZRUHFJSYPOP-GNMGOMLTSA-N. The full InChI is InChI=1S/C28H24N2O4/c31-16-24-21-12-13-30(28(32)20-9-11-25-26(15-20)34-17-33-25)27(21)22-14-19(8-10-23(22)29-24)7-6-18-4-2-1-3-5-18/h1-5,8-11,14-15,21,24,27,29,31H,12-13,16-17H2/t21-,24-,27-/m1/s1.
What are the key properties of [(3aR,4S,9bR)-4-(hydroxymethyl)-8-(2-phenylethynyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(1,3-benzodioxol-5-yl)methanone?
[(3aR,4S,9bR)-4-(hydroxymethyl)-8-(2-phenylethynyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(1,3-benzodioxol-5-yl)methanone has a molecular weight of 452.51 g/mol, XLogP of 3.80, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,9bR)-4-(hydroxymethyl)-8-(2-phenylethynyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(1,3-benzodioxol-5-yl)methanone is sourced from PubChem (CID 54665221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).