(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone

C22H29N3O — CID 55931165

IUPAC(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone
SMILESCc1cc(C(=O)N2CCC(C)C3CCCCC32)c(C)n1-c1ccccn1
InChIInChI=1S/C22H29N3O/c1-15-11-13-24(20-9-5-4-8-18(15)20)22(26)19-14-16(2)25(17(19)3)21-10-6-7-12-23-21/h6-7,10,12,14-15,18,20H,4-5,8-9,11,13H2,1-3H3
InChIKeyFGSVKTQHXUUJJT-UHFFFAOYSA-N
MW351.49 g/mol
LogP4.53
Rot. Bonds2

About (2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone

(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone (PubChem CID 55931165) has the molecular formula C22H29N3O and a molecular weight of 351.49 g/mol. Its IUPAC name is (2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone.

Molecular Properties

Compound Name(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone
PubChem CID55931165
Molecular FormulaC22H29N3O
Molecular Weight351.49 g/mol
Exact Mass351.23
IUPAC Name(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone
SMILESCc1cc(C(=O)N2CCC(C)C3CCCCC32)c(C)n1-c1ccccn1
InChIInChI=1S/C22H29N3O/c1-15-11-13-24(20-9-5-4-8-18(15)20)22(26)19-14-16(2)25(17(19)3)21-10-6-7-12-23-21/h6-7,10,12,14-15,18,20H,4-5,8-9,11,13H2,1-3H3
InChIKeyFGSVKTQHXUUJJT-UHFFFAOYSA-N
XLogP4.53
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Analyze (2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone with MolForge

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Related Compounds

(2R,3R)-1-(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)-2-methylpiperidine-3-carboxylic acid
CID 122116249
(2,3-dimethylpiperazin-1-yl)-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanone
CID 120571350
[(3R)-3-aminopyrrolidin-1-yl]-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanone
CID 119412148
1-(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 119354818
[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanone
CID 55634841
2-[cyclopropyl-(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]propanoic acid
CID 122067279
(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-[(3R)-3-(2-hydroxyethyl)morpholin-4-yl]methanone
CID 97251314
(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-[(3R)-3-(1,2,4-oxadiazol-3-yl)morpholin-4-yl]methanone
CID 97331532
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanone
CID 120659674
2,5-dimethyl-N-(2-methylpiperidin-4-yl)-1-pyridin-2-ylpyrrole-3-carboxamide;dihydrochloride
CID 120600445
(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 78863039
(5-amino-2-methylphenyl)-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone
CID 61289860

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone?
The IUPAC name of (2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone (CID 55931165) is (2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone.
What is the SMILES notation for (2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone?
The canonical SMILES for (2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone is Cc1cc(C(=O)N2CCC(C)C3CCCCC32)c(C)n1-c1ccccn1.
What is the InChIKey of (2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone?
The InChIKey is FGSVKTQHXUUJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O/c1-15-11-13-24(20-9-5-4-8-18(15)20)22(26)19-14-16(2)25(17(19)3)21-10-6-7-12-23-21/h6-7,10,12,14-15,18,20H,4-5,8-9,11,13H2,1-3H3.
What are the key properties of (2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone?
(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone has a molecular weight of 351.49 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone is sourced from PubChem (CID 55931165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).