7-(2-chloro-5-methoxyphenyl)-3-[6-(3-methoxyazetidin-1-yl)isoquinolin-4-yl]-1H-quinazoline-2,4-dione

C28H23ClN4O4 — CID 170772920

IUPAC7-(2-chloro-5-methoxyphenyl)-3-[6-(3-methoxyazetidin-1-yl)isoquinolin-4-yl]-1H-quinazoline-2,4-dione
SMILESCOc1ccc(Cl)c(-c2ccc3c(=O)n(-c4cncc5ccc(N6CC(OC)C6)cc45)c(=O)[nH]c3c2)c1
InChIInChI=1S/C28H23ClN4O4/c1-36-19-6-8-24(29)22(11-19)16-4-7-21-25(9-16)31-28(35)33(27(21)34)26-13-30-12-17-3-5-18(10-23(17)26)32-14-20(15-32)37-2/h3-13,20H,14-15H2,1-2H3,(H,31,35)
InChIKeyPTNUDBIZRUIKLZ-UHFFFAOYSA-N
MW514.97 g/mol
LogP4.39
Rot. Bonds5

About 7-(2-chloro-5-methoxyphenyl)-3-[6-(3-methoxyazetidin-1-yl)isoquinolin-4-yl]-1H-quinazoline-2,4-dione

7-(2-chloro-5-methoxyphenyl)-3-[6-(3-methoxyazetidin-1-yl)isoquinolin-4-yl]-1H-quinazoline-2,4-dione (PubChem CID 170772920) has the molecular formula C28H23ClN4O4 and a molecular weight of 514.97 g/mol. Its IUPAC name is 7-(2-chloro-5-methoxyphenyl)-3-[6-(3-methoxyazetidin-1-yl)isoquinolin-4-yl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name7-(2-chloro-5-methoxyphenyl)-3-[6-(3-methoxyazetidin-1-yl)isoquinolin-4-yl]-1H-quinazoline-2,4-dione
PubChem CID170772920
Molecular FormulaC28H23ClN4O4
Molecular Weight514.97 g/mol
Exact Mass514.14
IUPAC Name7-(2-chloro-5-methoxyphenyl)-3-[6-(3-methoxyazetidin-1-yl)isoquinolin-4-yl]-1H-quinazoline-2,4-dione
SMILESCOc1ccc(Cl)c(-c2ccc3c(=O)n(-c4cncc5ccc(N6CC(OC)C6)cc45)c(=O)[nH]c3c2)c1
InChIInChI=1S/C28H23ClN4O4/c1-36-19-6-8-24(29)22(11-19)16-4-7-21-25(9-16)31-28(35)33(27(21)34)26-13-30-12-17-3-5-18(10-23(17)26)32-14-20(15-32)37-2/h3-13,20H,14-15H2,1-2H3,(H,31,35)
InChIKeyPTNUDBIZRUIKLZ-UHFFFAOYSA-N
XLogP4.39
TPSA89.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.97
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(2-chloro-5-methoxyphenyl)-3-[6-(3-methoxyazetidin-1-yl)isoquinolin-4-yl]-1H-quinazoline-2,4-dione?
The IUPAC name of 7-(2-chloro-5-methoxyphenyl)-3-[6-(3-methoxyazetidin-1-yl)isoquinolin-4-yl]-1H-quinazoline-2,4-dione (CID 170772920) is 7-(2-chloro-5-methoxyphenyl)-3-[6-(3-methoxyazetidin-1-yl)isoquinolin-4-yl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 7-(2-chloro-5-methoxyphenyl)-3-[6-(3-methoxyazetidin-1-yl)isoquinolin-4-yl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 7-(2-chloro-5-methoxyphenyl)-3-[6-(3-methoxyazetidin-1-yl)isoquinolin-4-yl]-1H-quinazoline-2,4-dione is COc1ccc(Cl)c(-c2ccc3c(=O)n(-c4cncc5ccc(N6CC(OC)C6)cc45)c(=O)[nH]c3c2)c1.
What is the InChIKey of 7-(2-chloro-5-methoxyphenyl)-3-[6-(3-methoxyazetidin-1-yl)isoquinolin-4-yl]-1H-quinazoline-2,4-dione?
The InChIKey is PTNUDBIZRUIKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN4O4/c1-36-19-6-8-24(29)22(11-19)16-4-7-21-25(9-16)31-28(35)33(27(21)34)26-13-30-12-17-3-5-18(10-23(17)26)32-14-20(15-32)37-2/h3-13,20H,14-15H2,1-2H3,(H,31,35).
What are the key properties of 7-(2-chloro-5-methoxyphenyl)-3-[6-(3-methoxyazetidin-1-yl)isoquinolin-4-yl]-1H-quinazoline-2,4-dione?
7-(2-chloro-5-methoxyphenyl)-3-[6-(3-methoxyazetidin-1-yl)isoquinolin-4-yl]-1H-quinazoline-2,4-dione has a molecular weight of 514.97 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloro-5-methoxyphenyl)-3-[6-(3-methoxyazetidin-1-yl)isoquinolin-4-yl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 170772920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).