N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N,1,3-trimethyl-2,4-dioxoquinazoline-6-sulfonamide

C22H24N4O5S — CID 5307760

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N,1,3-trimethyl-2,4-dioxoquinazoline-6-sulfonamide
SMILESCN(CC(=O)N1CCc2ccccc2C1)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C22H24N4O5S/c1-23(14-20(27)26-11-10-15-6-4-5-7-16(15)13-26)32(30,31)17-8-9-19-18(12-17)21(28)25(3)22(29)24(19)2/h4-9,12H,10-11,13-14H2,1-3H3
InChIKeyFNDRWFHRTXLOBF-UHFFFAOYSA-N
MW456.52 g/mol
LogP0.44
Rot. Bonds4

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N,1,3-trimethyl-2,4-dioxoquinazoline-6-sulfonamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N,1,3-trimethyl-2,4-dioxoquinazoline-6-sulfonamide (PubChem CID 5307760) has the molecular formula C22H24N4O5S and a molecular weight of 456.52 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N,1,3-trimethyl-2,4-dioxoquinazoline-6-sulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N,1,3-trimethyl-2,4-dioxoquinazoline-6-sulfonamide
PubChem CID5307760
Molecular FormulaC22H24N4O5S
Molecular Weight456.52 g/mol
Exact Mass456.15
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N,1,3-trimethyl-2,4-dioxoquinazoline-6-sulfonamide
SMILESCN(CC(=O)N1CCc2ccccc2C1)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C22H24N4O5S/c1-23(14-20(27)26-11-10-15-6-4-5-7-16(15)13-26)32(30,31)17-8-9-19-18(12-17)21(28)25(3)22(29)24(19)2/h4-9,12H,10-11,13-14H2,1-3H3
InChIKeyFNDRWFHRTXLOBF-UHFFFAOYSA-N
XLogP0.44
TPSA101.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N,1,3-trimethyl-2,4-dioxoquinazoline-6-sulfonamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N,1,3-trimethyl-2,4-dioxoquinazoline-6-sulfonamide (CID 5307760) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N,1,3-trimethyl-2,4-dioxoquinazoline-6-sulfonamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N,1,3-trimethyl-2,4-dioxoquinazoline-6-sulfonamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N,1,3-trimethyl-2,4-dioxoquinazoline-6-sulfonamide is CN(CC(=O)N1CCc2ccccc2C1)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N,1,3-trimethyl-2,4-dioxoquinazoline-6-sulfonamide?
The InChIKey is FNDRWFHRTXLOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5S/c1-23(14-20(27)26-11-10-15-6-4-5-7-16(15)13-26)32(30,31)17-8-9-19-18(12-17)21(28)25(3)22(29)24(19)2/h4-9,12H,10-11,13-14H2,1-3H3.
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N,1,3-trimethyl-2,4-dioxoquinazoline-6-sulfonamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N,1,3-trimethyl-2,4-dioxoquinazoline-6-sulfonamide has a molecular weight of 456.52 g/mol, XLogP of 0.44, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N,1,3-trimethyl-2,4-dioxoquinazoline-6-sulfonamide is sourced from PubChem (CID 5307760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).