(2,6-dimethylquinolin-3-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone

C23H27N3O — CID 24685120

IUPAC(2,6-dimethylquinolin-3-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
SMILESCc1ccc2nc(C)c(C(=O)N3CCCCCC3c3cccn3C)cc2c1
InChIInChI=1S/C23H27N3O/c1-16-10-11-20-18(14-16)15-19(17(2)24-20)23(27)26-13-6-4-5-8-22(26)21-9-7-12-25(21)3/h7,9-12,14-15,22H,4-6,8,13H2,1-3H3
InChIKeyYSROVYZSXTVGPD-UHFFFAOYSA-N
MW361.49 g/mol
LogP4.95
Rot. Bonds2

About (2,6-dimethylquinolin-3-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone

(2,6-dimethylquinolin-3-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone (PubChem CID 24685120) has the molecular formula C23H27N3O and a molecular weight of 361.49 g/mol. Its IUPAC name is (2,6-dimethylquinolin-3-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(2,6-dimethylquinolin-3-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
PubChem CID24685120
Molecular FormulaC23H27N3O
Molecular Weight361.49 g/mol
Exact Mass361.22
IUPAC Name(2,6-dimethylquinolin-3-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
SMILESCc1ccc2nc(C)c(C(=O)N3CCCCCC3c3cccn3C)cc2c1
InChIInChI=1S/C23H27N3O/c1-16-10-11-20-18(14-16)15-19(17(2)24-20)23(27)26-13-6-4-5-8-22(26)21-9-7-12-25(21)3/h7,9-12,14-15,22H,4-6,8,13H2,1-3H3
InChIKeyYSROVYZSXTVGPD-UHFFFAOYSA-N
XLogP4.95
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylquinolin-3-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone?
The IUPAC name of (2,6-dimethylquinolin-3-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone (CID 24685120) is (2,6-dimethylquinolin-3-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone.
What is the SMILES notation for (2,6-dimethylquinolin-3-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone?
The canonical SMILES for (2,6-dimethylquinolin-3-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone is Cc1ccc2nc(C)c(C(=O)N3CCCCCC3c3cccn3C)cc2c1.
What is the InChIKey of (2,6-dimethylquinolin-3-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone?
The InChIKey is YSROVYZSXTVGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O/c1-16-10-11-20-18(14-16)15-19(17(2)24-20)23(27)26-13-6-4-5-8-22(26)21-9-7-12-25(21)3/h7,9-12,14-15,22H,4-6,8,13H2,1-3H3.
What are the key properties of (2,6-dimethylquinolin-3-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone?
(2,6-dimethylquinolin-3-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone has a molecular weight of 361.49 g/mol, XLogP of 4.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylquinolin-3-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone is sourced from PubChem (CID 24685120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).