(2,6-dimethylquinolin-4-yl)-[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methanone

C21H27N3O3 — CID 70781341

IUPAC(2,6-dimethylquinolin-4-yl)-[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methanone
SMILESCc1ccc2nc(C)cc(C(=O)N3CCCN([C@H]4COC[C@@H]4O)CC3)c2c1
InChIInChI=1S/C21H27N3O3/c1-14-4-5-18-16(10-14)17(11-15(2)22-18)21(26)24-7-3-6-23(8-9-24)19-12-27-13-20(19)25/h4-5,10-11,19-20,25H,3,6-9,12-13H2,1-2H3/t19-,20-/m0/s1
InChIKeyACAZVLCKEBMTIZ-PMACEKPBSA-N
MW369.47 g/mol
LogP1.76
Rot. Bonds2

About (2,6-dimethylquinolin-4-yl)-[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methanone

(2,6-dimethylquinolin-4-yl)-[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methanone (PubChem CID 70781341) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is (2,6-dimethylquinolin-4-yl)-[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2,6-dimethylquinolin-4-yl)-[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methanone
PubChem CID70781341
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name(2,6-dimethylquinolin-4-yl)-[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methanone
SMILESCc1ccc2nc(C)cc(C(=O)N3CCCN([C@H]4COC[C@@H]4O)CC3)c2c1
InChIInChI=1S/C21H27N3O3/c1-14-4-5-18-16(10-14)17(11-15(2)22-18)21(26)24-7-3-6-23(8-9-24)19-12-27-13-20(19)25/h4-5,10-11,19-20,25H,3,6-9,12-13H2,1-2H3/t19-,20-/m0/s1
InChIKeyACAZVLCKEBMTIZ-PMACEKPBSA-N
XLogP1.76
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2,6-dimethylquinolin-4-yl)-[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

2-[4-(2,6-dimethylquinoline-4-carbonyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 35614892
[(3R,4R)-3,4-dihydroxypiperidin-1-yl]-(2,6-dimethylquinolin-4-yl)methanone
CID 133124655
(3-fluoro-7-methylimidazo[1,2-a]pyridin-2-yl)-[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methanone
CID 118763812
[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 118781914
(2,6-dimethylquinolin-4-yl)-[(2R,3R)-2-methyl-3-morpholin-4-ylpyrrolidin-1-yl]methanone
CID 154758772
(2,6-dimethylquinolin-4-yl)-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)methanone
CID 70754256
(6-amino-2-methylquinolin-4-yl)-piperidin-1-ylmethanone
CID 110489432
azepan-1-yl-(6-fluoro-2-methylquinolin-4-yl)methanone
CID 4732287
(2,4-dimethoxyphenyl)-[4-(2,6-dimethylquinoline-4-carbonyl)piperazin-1-yl]methanone
CID 55904206
[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 70779315
(2,6-dimethylquinolin-4-yl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 18145987
(2-ethylpyrimidin-5-yl)-[4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methanone
CID 133115613

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylquinolin-4-yl)-[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2,6-dimethylquinolin-4-yl)-[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methanone (CID 70781341) is (2,6-dimethylquinolin-4-yl)-[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2,6-dimethylquinolin-4-yl)-[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2,6-dimethylquinolin-4-yl)-[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methanone is Cc1ccc2nc(C)cc(C(=O)N3CCCN([C@H]4COC[C@@H]4O)CC3)c2c1.
What is the InChIKey of (2,6-dimethylquinolin-4-yl)-[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methanone?
The InChIKey is ACAZVLCKEBMTIZ-PMACEKPBSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-14-4-5-18-16(10-14)17(11-15(2)22-18)21(26)24-7-3-6-23(8-9-24)19-12-27-13-20(19)25/h4-5,10-11,19-20,25H,3,6-9,12-13H2,1-2H3/t19-,20-/m0/s1.
What are the key properties of (2,6-dimethylquinolin-4-yl)-[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methanone?
(2,6-dimethylquinolin-4-yl)-[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methanone has a molecular weight of 369.47 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylquinolin-4-yl)-[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 70781341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).