7-(5-chloro-2-methoxy-4-pyridinyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione

C23H15ClN4O3 — CID 170773339

IUPAC7-(5-chloro-2-methoxy-4-pyridinyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
SMILESCOc1cc(-c2ccc3c(=O)n(-c4cncc5ccccc45)c(=O)[nH]c3c2)c(Cl)cn1
InChIInChI=1S/C23H15ClN4O3/c1-31-21-9-17(18(24)11-26-21)13-6-7-16-19(8-13)27-23(30)28(22(16)29)20-12-25-10-14-4-2-3-5-15(14)20/h2-12H,1H3,(H,27,30)
InChIKeyWZCUMLZAPJHKSN-UHFFFAOYSA-N
MW430.85 g/mol
LogP3.95
Rot. Bonds3

About 7-(5-chloro-2-methoxy-4-pyridinyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione

7-(5-chloro-2-methoxy-4-pyridinyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione (PubChem CID 170773339) has the molecular formula C23H15ClN4O3 and a molecular weight of 430.85 g/mol. Its IUPAC name is 7-(5-chloro-2-methoxy-4-pyridinyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name7-(5-chloro-2-methoxy-4-pyridinyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
PubChem CID170773339
Molecular FormulaC23H15ClN4O3
Molecular Weight430.85 g/mol
Exact Mass430.08
IUPAC Name7-(5-chloro-2-methoxy-4-pyridinyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
SMILESCOc1cc(-c2ccc3c(=O)n(-c4cncc5ccccc45)c(=O)[nH]c3c2)c(Cl)cn1
InChIInChI=1S/C23H15ClN4O3/c1-31-21-9-17(18(24)11-26-21)13-6-7-16-19(8-13)27-23(30)28(22(16)29)20-12-25-10-14-4-2-3-5-15(14)20/h2-12H,1H3,(H,27,30)
InChIKeyWZCUMLZAPJHKSN-UHFFFAOYSA-N
XLogP3.95
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.85
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(5-chloro-2-methoxy-4-pyridinyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione?
The IUPAC name of 7-(5-chloro-2-methoxy-4-pyridinyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione (CID 170773339) is 7-(5-chloro-2-methoxy-4-pyridinyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione.
What is the SMILES notation for 7-(5-chloro-2-methoxy-4-pyridinyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione?
The canonical SMILES for 7-(5-chloro-2-methoxy-4-pyridinyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione is COc1cc(-c2ccc3c(=O)n(-c4cncc5ccccc45)c(=O)[nH]c3c2)c(Cl)cn1.
What is the InChIKey of 7-(5-chloro-2-methoxy-4-pyridinyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione?
The InChIKey is WZCUMLZAPJHKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN4O3/c1-31-21-9-17(18(24)11-26-21)13-6-7-16-19(8-13)27-23(30)28(22(16)29)20-12-25-10-14-4-2-3-5-15(14)20/h2-12H,1H3,(H,27,30).
What are the key properties of 7-(5-chloro-2-methoxy-4-pyridinyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione?
7-(5-chloro-2-methoxy-4-pyridinyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione has a molecular weight of 430.85 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-chloro-2-methoxy-4-pyridinyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione is sourced from PubChem (CID 170773339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).