N-[4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]ethanesulfonamide

C21H25N3O3S — CID 71536222

IUPACN-[4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]ethanesulfonamide
SMILESCCS(=O)(=O)NC1CCCc2c(-c3ccc4c(c3)CCC(=O)N4C)cncc21
InChIInChI=1S/C21H25N3O3S/c1-3-28(26,27)23-19-6-4-5-16-17(12-22-13-18(16)19)14-7-9-20-15(11-14)8-10-21(25)24(20)2/h7,9,11-13,19,23H,3-6,8,10H2,1-2H3
InChIKeyLVDKZTHQIJVVBW-UHFFFAOYSA-N
MW399.52 g/mol
LogP2.97
Rot. Bonds4

About N-[4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]ethanesulfonamide

N-[4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]ethanesulfonamide (PubChem CID 71536222) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-[4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]ethanesulfonamide
PubChem CID71536222
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC NameN-[4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]ethanesulfonamide
SMILESCCS(=O)(=O)NC1CCCc2c(-c3ccc4c(c3)CCC(=O)N4C)cncc21
InChIInChI=1S/C21H25N3O3S/c1-3-28(26,27)23-19-6-4-5-16-17(12-22-13-18(16)19)14-7-9-20-15(11-14)8-10-21(25)24(20)2/h7,9,11-13,19,23H,3-6,8,10H2,1-2H3
InChIKeyLVDKZTHQIJVVBW-UHFFFAOYSA-N
XLogP2.97
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]ethanesulfonamide?
The IUPAC name of N-[4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]ethanesulfonamide (CID 71536222) is N-[4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]ethanesulfonamide.
What is the SMILES notation for N-[4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]ethanesulfonamide?
The canonical SMILES for N-[4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]ethanesulfonamide is CCS(=O)(=O)NC1CCCc2c(-c3ccc4c(c3)CCC(=O)N4C)cncc21.
What is the InChIKey of N-[4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]ethanesulfonamide?
The InChIKey is LVDKZTHQIJVVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-3-28(26,27)23-19-6-4-5-16-17(12-22-13-18(16)19)14-7-9-20-15(11-14)8-10-21(25)24(20)2/h7,9,11-13,19,23H,3-6,8,10H2,1-2H3.
What are the key properties of N-[4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]ethanesulfonamide?
N-[4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]ethanesulfonamide has a molecular weight of 399.52 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]ethanesulfonamide is sourced from PubChem (CID 71536222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).