7-[2-chloro-6-(1-ethyl-3-methylpyrazol-4-yl)phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione

C29H22ClN5O2 — CID 170773796

IUPAC7-[2-chloro-6-(1-ethyl-3-methylpyrazol-4-yl)phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
SMILESCCn1cc(-c2cccc(Cl)c2-c2ccc3c(=O)n(-c4cncc5ccccc45)c(=O)[nH]c3c2)c(C)n1
InChIInChI=1S/C29H22ClN5O2/c1-3-34-16-23(17(2)33-34)21-9-6-10-24(30)27(21)18-11-12-22-25(13-18)32-29(37)35(28(22)36)26-15-31-14-19-7-4-5-8-20(19)26/h4-16H,3H2,1-2H3,(H,32,37)
InChIKeyQPXYKYOYJNIEJC-UHFFFAOYSA-N
MW507.98 g/mol
LogP5.74
Rot. Bonds4

About 7-[2-chloro-6-(1-ethyl-3-methylpyrazol-4-yl)phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione

7-[2-chloro-6-(1-ethyl-3-methylpyrazol-4-yl)phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione (PubChem CID 170773796) has the molecular formula C29H22ClN5O2 and a molecular weight of 507.98 g/mol. Its IUPAC name is 7-[2-chloro-6-(1-ethyl-3-methylpyrazol-4-yl)phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name7-[2-chloro-6-(1-ethyl-3-methylpyrazol-4-yl)phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
PubChem CID170773796
Molecular FormulaC29H22ClN5O2
Molecular Weight507.98 g/mol
Exact Mass507.15
IUPAC Name7-[2-chloro-6-(1-ethyl-3-methylpyrazol-4-yl)phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
SMILESCCn1cc(-c2cccc(Cl)c2-c2ccc3c(=O)n(-c4cncc5ccccc45)c(=O)[nH]c3c2)c(C)n1
InChIInChI=1S/C29H22ClN5O2/c1-3-34-16-23(17(2)33-34)21-9-6-10-24(30)27(21)18-11-12-22-25(13-18)32-29(37)35(28(22)36)26-15-31-14-19-7-4-5-8-20(19)26/h4-16H,3H2,1-2H3,(H,32,37)
InChIKeyQPXYKYOYJNIEJC-UHFFFAOYSA-N
XLogP5.74
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.98
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[2-chloro-6-(1-ethyl-3-methylpyrazol-4-yl)phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione?
The IUPAC name of 7-[2-chloro-6-(1-ethyl-3-methylpyrazol-4-yl)phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione (CID 170773796) is 7-[2-chloro-6-(1-ethyl-3-methylpyrazol-4-yl)phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione.
What is the SMILES notation for 7-[2-chloro-6-(1-ethyl-3-methylpyrazol-4-yl)phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione?
The canonical SMILES for 7-[2-chloro-6-(1-ethyl-3-methylpyrazol-4-yl)phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione is CCn1cc(-c2cccc(Cl)c2-c2ccc3c(=O)n(-c4cncc5ccccc45)c(=O)[nH]c3c2)c(C)n1.
What is the InChIKey of 7-[2-chloro-6-(1-ethyl-3-methylpyrazol-4-yl)phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione?
The InChIKey is QPXYKYOYJNIEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClN5O2/c1-3-34-16-23(17(2)33-34)21-9-6-10-24(30)27(21)18-11-12-22-25(13-18)32-29(37)35(28(22)36)26-15-31-14-19-7-4-5-8-20(19)26/h4-16H,3H2,1-2H3,(H,32,37).
What are the key properties of 7-[2-chloro-6-(1-ethyl-3-methylpyrazol-4-yl)phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione?
7-[2-chloro-6-(1-ethyl-3-methylpyrazol-4-yl)phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione has a molecular weight of 507.98 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-chloro-6-(1-ethyl-3-methylpyrazol-4-yl)phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione is sourced from PubChem (CID 170773796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).