1-[7-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methoxypropan-1-one

C22H26N2O4S — CID 70764470

IUPAC1-[7-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CCc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2C1
InChIInChI=1S/C22H26N2O4S/c1-28-14-11-22(25)23-13-10-17-8-9-20(15-19(17)16-23)29(26,27)24-12-4-6-18-5-2-3-7-21(18)24/h2-3,5,7-9,15H,4,6,10-14,16H2,1H3
InChIKeyOHYDCWQFKSTVPZ-UHFFFAOYSA-N
MW414.53 g/mol
LogP2.75
Rot. Bonds5

About 1-[7-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methoxypropan-1-one

1-[7-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methoxypropan-1-one (PubChem CID 70764470) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is 1-[7-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methoxypropan-1-one.

Molecular Properties

Compound Name1-[7-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methoxypropan-1-one
PubChem CID70764470
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name1-[7-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CCc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2C1
InChIInChI=1S/C22H26N2O4S/c1-28-14-11-22(25)23-13-10-17-8-9-20(15-19(17)16-23)29(26,27)24-12-4-6-18-5-2-3-7-21(18)24/h2-3,5,7-9,15H,4,6,10-14,16H2,1H3
InChIKeyOHYDCWQFKSTVPZ-UHFFFAOYSA-N
XLogP2.75
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[7-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methoxypropan-1-one with MolForge

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Related Compounds

1-[7-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxyethanone
CID 70758696
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2,3-dihydroindole
CID 4806110
methyl 4-[5-(2,3-dihydroindol-1-ylsulfonyl)-2,3-dihydroindol-1-yl]-4-oxobutanoate
CID 3243580
[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 1169483
ethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 7938499
2-phenyl-1-(7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 110644452
cyclopropyl-[5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2,3-dihydroindol-1-yl]methanone
CID 3244754
2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 2342108
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(3-methoxypropyl)methanesulfonamide
CID 113149458
3,3-dimethyl-1-(7-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 110644483
1-[5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 20909681
3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(2-hydroxypropyl)benzamide
CID 78800434

Frequently Asked Questions

What is the IUPAC name of 1-[7-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methoxypropan-1-one?
The IUPAC name of 1-[7-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methoxypropan-1-one (CID 70764470) is 1-[7-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methoxypropan-1-one.
What is the SMILES notation for 1-[7-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methoxypropan-1-one?
The canonical SMILES for 1-[7-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methoxypropan-1-one is COCCC(=O)N1CCc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2C1.
What is the InChIKey of 1-[7-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methoxypropan-1-one?
The InChIKey is OHYDCWQFKSTVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-28-14-11-22(25)23-13-10-17-8-9-20(15-19(17)16-23)29(26,27)24-12-4-6-18-5-2-3-7-21(18)24/h2-3,5,7-9,15H,4,6,10-14,16H2,1H3.
What are the key properties of 1-[7-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methoxypropan-1-one?
1-[7-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methoxypropan-1-one has a molecular weight of 414.53 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methoxypropan-1-one is sourced from PubChem (CID 70764470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).