[(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

C25H22N4O2 — CID 54665321

IUPAC[(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
SMILESO=C(c1ccccn1)N1CC[C@@H]2[C@H]1c1cc(C#Cc3cccnc3)ccc1N[C@@H]2CO
InChIInChI=1S/C25H22N4O2/c30-16-23-19-10-13-29(25(31)22-5-1-2-12-27-22)24(19)20-14-17(8-9-21(20)28-23)6-7-18-4-3-11-26-15-18/h1-5,8-9,11-12,14-15,19,23-24,28,30H,10,13,16H2/t19-,23+,24-/m0/s1
InChIKeyYFNIWKBOGXQVJZ-IEXUWNMDSA-N
MW410.48 g/mol
LogP2.87
Rot. Bonds2

About [(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

[(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 (PubChem CID 54665321) has the molecular formula C25H22N4O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID54665321
Molecular FormulaC25H22N4O2
Molecular Weight410.48 g/mol
Exact Mass410.17
IUPAC Name[(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
SMILESO=C(c1ccccn1)N1CC[C@@H]2[C@H]1c1cc(C#Cc3cccnc3)ccc1N[C@@H]2CO
InChIInChI=1S/C25H22N4O2/c30-16-23-19-10-13-29(25(31)22-5-1-2-12-27-22)24(19)20-14-17(8-9-21(20)28-23)6-7-18-4-3-11-26-15-18/h1-5,8-9,11-12,14-15,19,23-24,28,30H,10,13,16H2/t19-,23+,24-/m0/s1
InChIKeyYFNIWKBOGXQVJZ-IEXUWNMDSA-N
XLogP2.87
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 52.87
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-pyridin-3-ylethynyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-pyridin-2-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3aS,4S,9bS)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-pyrazin-2-ylmethanone
CID 54665562
[(3aS,4S,9bS)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-pyridin-2-ylmethanone
CID 54665658
[(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
[(3aR,4S,9bR)-8-[2-(2-fluorophenyl)ethynyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(2-fluorophenyl)methanone
CID 54665911
4-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(pyrazine-2-carbonyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide
CID 54665466
3-[(3aS,4R,9bS)-4-(hydroxymethyl)-1-(pyrazine-2-carbonyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide
CID 54666051
3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyrazine-2-carbonyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide
CID 54666049
[(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
[(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
1-[(3aS,4R,9bS)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone
CID 54666187
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(c1ccccn1)N1CC[C@@H]2[C@H]1c1cc(C#Cc3cccnc3)ccc1N[C@@H]2CO.
What is the InChIKey of [(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?
The InChIKey is YFNIWKBOGXQVJZ-IEXUWNMDSA-N. The full InChI is InChI=1S/C25H22N4O2/c30-16-23-19-10-13-29(25(31)22-5-1-2-12-27-22)24(19)20-14-17(8-9-21(20)28-23)6-7-18-4-3-11-26-15-18/h1-5,8-9,11-12,14-15,19,23-24,28,30H,10,13,16H2/t19-,23+,24-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 410.48 g/mol, XLogP of 2.87, 2 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-pyridin-3-ylethynyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 54665321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).