1-(azepan-1-yl)-2-(6,7-dimethoxy-3-methylquinolin-2-yl)sulfanylethanone

C20H26N2O3S — CID 1171950

IUPAC1-(azepan-1-yl)-2-(6,7-dimethoxy-3-methylquinolin-2-yl)sulfanylethanone
SMILESCOc1cc2cc(C)c(SCC(=O)N3CCCCCC3)nc2cc1OC
InChIInChI=1S/C20H26N2O3S/c1-14-10-15-11-17(24-2)18(25-3)12-16(15)21-20(14)26-13-19(23)22-8-6-4-5-7-9-22/h10-12H,4-9,13H2,1-3H3
InChIKeyJUTIZWBDZXNHPW-UHFFFAOYSA-N
MW374.51 g/mol
LogP4.06
Rot. Bonds5

About 1-(azepan-1-yl)-2-(6,7-dimethoxy-3-methylquinolin-2-yl)sulfanylethanone

1-(azepan-1-yl)-2-(6,7-dimethoxy-3-methylquinolin-2-yl)sulfanylethanone (PubChem CID 1171950) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(6,7-dimethoxy-3-methylquinolin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(6,7-dimethoxy-3-methylquinolin-2-yl)sulfanylethanone
PubChem CID1171950
Molecular FormulaC20H26N2O3S
Molecular Weight374.51 g/mol
Exact Mass374.17
IUPAC Name1-(azepan-1-yl)-2-(6,7-dimethoxy-3-methylquinolin-2-yl)sulfanylethanone
SMILESCOc1cc2cc(C)c(SCC(=O)N3CCCCCC3)nc2cc1OC
InChIInChI=1S/C20H26N2O3S/c1-14-10-15-11-17(24-2)18(25-3)12-16(15)21-20(14)26-13-19(23)22-8-6-4-5-7-9-22/h10-12H,4-9,13H2,1-3H3
InChIKeyJUTIZWBDZXNHPW-UHFFFAOYSA-N
XLogP4.06
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-pyrrolidin-1-yl-2-(3,6,7-trimethylquinolin-2-yl)sulfanylethanone
CID 856908
2-(3-ethyl-6,7-dimethylquinolin-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 857528
6,7-dimethoxy-3-methyl-2-(2-pyrrolidin-1-ylethylsulfanyl)quinoline;hydrochloride
CID 118741857
2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 1135746
N-benzyl-2-(6,7-dimethoxy-3-methylquinolin-2-yl)sulfanylacetamide
CID 1171908
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(3,6,7-trimethylquinolin-2-yl)sulfanylethanone
CID 1153265
4-[2-(6,7-dimethoxy-3-methylquinolin-2-yl)sulfanylethyl]morpholine;hydrochloride
CID 171668654
2-(6,7-dimethoxy-3-methylquinolin-2-yl)sulfanyl-N-naphthalen-1-ylacetamide
CID 1171902
7-methyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinoline-3-carbonitrile
CID 865691
5-methyl-6-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyridine-3-carbaldehyde
CID 114236240
2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 3208237
2-(3,7-dimethylquinolin-2-yl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone
CID 3189723

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(6,7-dimethoxy-3-methylquinolin-2-yl)sulfanylethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(6,7-dimethoxy-3-methylquinolin-2-yl)sulfanylethanone (CID 1171950) is 1-(azepan-1-yl)-2-(6,7-dimethoxy-3-methylquinolin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(6,7-dimethoxy-3-methylquinolin-2-yl)sulfanylethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(6,7-dimethoxy-3-methylquinolin-2-yl)sulfanylethanone is COc1cc2cc(C)c(SCC(=O)N3CCCCCC3)nc2cc1OC.
What is the InChIKey of 1-(azepan-1-yl)-2-(6,7-dimethoxy-3-methylquinolin-2-yl)sulfanylethanone?
The InChIKey is JUTIZWBDZXNHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3S/c1-14-10-15-11-17(24-2)18(25-3)12-16(15)21-20(14)26-13-19(23)22-8-6-4-5-7-9-22/h10-12H,4-9,13H2,1-3H3.
What are the key properties of 1-(azepan-1-yl)-2-(6,7-dimethoxy-3-methylquinolin-2-yl)sulfanylethanone?
1-(azepan-1-yl)-2-(6,7-dimethoxy-3-methylquinolin-2-yl)sulfanylethanone has a molecular weight of 374.51 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(6,7-dimethoxy-3-methylquinolin-2-yl)sulfanylethanone is sourced from PubChem (CID 1171950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).