[(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

C27H25N3O3 — CID 54665385

IUPAC[(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
SMILESCOc1ccc(C#Cc2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)c2ccncc2)[C@@H](CO)N3)cc1
InChIInChI=1S/C27H25N3O3/c1-33-21-7-4-18(5-8-21)2-3-19-6-9-24-23(16-19)26-22(25(17-31)29-24)12-15-30(26)27(32)20-10-13-28-14-11-20/h4-11,13-14,16,22,25-26,29,31H,12,15,17H2,1H3/t22-,25+,26-/m0/s1
InChIKeyPWBJWLSLENSXOK-DFCKQENNSA-N
MW439.52 g/mol
LogP3.48
Rot. Bonds3

About [(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

[(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 (PubChem CID 54665385) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID54665385
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Name[(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
SMILESCOc1ccc(C#Cc2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)c2ccncc2)[C@@H](CO)N3)cc1
InChIInChI=1S/C27H25N3O3/c1-33-21-7-4-18(5-8-21)2-3-19-6-9-24-23(16-19)26-22(25(17-31)29-24)12-15-30(26)27(32)20-10-13-28-14-11-20/h4-11,13-14,16,22,25-26,29,31H,12,15,17H2,1H3/t22-,25+,26-/m0/s1
InChIKeyPWBJWLSLENSXOK-DFCKQENNSA-N
XLogP3.48
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ccc(C#Cc2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)c2ccncc2)[C@@H](CO)N3)cc1.
What is the InChIKey of [(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?
The InChIKey is PWBJWLSLENSXOK-DFCKQENNSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-33-21-7-4-18(5-8-21)2-3-19-6-9-24-23(16-19)26-22(25(17-31)29-24)12-15-30(26)27(32)20-10-13-28-14-11-20/h4-11,13-14,16,22,25-26,29,31H,12,15,17H2,1H3/t22-,25+,26-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 439.52 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 54665385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).