4-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)phenyl]-1-methylpyrazole-3-carbonitrile

C28H17ClN6O2 — CID 170772778

IUPAC4-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)phenyl]-1-methylpyrazole-3-carbonitrile
SMILESCn1cc(-c2cccc(Cl)c2-c2ccc3c(=O)n(-c4cncc5ccccc45)c(=O)[nH]c3c2)c(C#N)n1
InChIInChI=1S/C28H17ClN6O2/c1-34-15-21(24(12-30)33-34)19-7-4-8-22(29)26(19)16-9-10-20-23(11-16)32-28(37)35(27(20)36)25-14-31-13-17-5-2-3-6-18(17)25/h2-11,13-15H,1H3,(H,32,37)
InChIKeySBDNWYWRRFWHGR-UHFFFAOYSA-N
MW504.94 g/mol
LogP4.82
Rot. Bonds3

About 4-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)phenyl]-1-methylpyrazole-3-carbonitrile

4-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)phenyl]-1-methylpyrazole-3-carbonitrile (PubChem CID 170772778) has the molecular formula C28H17ClN6O2 and a molecular weight of 504.94 g/mol. Its IUPAC name is 4-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)phenyl]-1-methylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name4-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)phenyl]-1-methylpyrazole-3-carbonitrile
PubChem CID170772778
Molecular FormulaC28H17ClN6O2
Molecular Weight504.94 g/mol
Exact Mass504.11
IUPAC Name4-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)phenyl]-1-methylpyrazole-3-carbonitrile
SMILESCn1cc(-c2cccc(Cl)c2-c2ccc3c(=O)n(-c4cncc5ccccc45)c(=O)[nH]c3c2)c(C#N)n1
InChIInChI=1S/C28H17ClN6O2/c1-34-15-21(24(12-30)33-34)19-7-4-8-22(29)26(19)16-9-10-20-23(11-16)32-28(37)35(27(20)36)25-14-31-13-17-5-2-3-6-18(17)25/h2-11,13-15H,1H3,(H,32,37)
InChIKeySBDNWYWRRFWHGR-UHFFFAOYSA-N
XLogP4.82
TPSA109.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.94
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)phenyl]-1-methylpyrazole-3-carbonitrile?
The IUPAC name of 4-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)phenyl]-1-methylpyrazole-3-carbonitrile (CID 170772778) is 4-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)phenyl]-1-methylpyrazole-3-carbonitrile.
What is the SMILES notation for 4-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)phenyl]-1-methylpyrazole-3-carbonitrile?
The canonical SMILES for 4-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)phenyl]-1-methylpyrazole-3-carbonitrile is Cn1cc(-c2cccc(Cl)c2-c2ccc3c(=O)n(-c4cncc5ccccc45)c(=O)[nH]c3c2)c(C#N)n1.
What is the InChIKey of 4-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)phenyl]-1-methylpyrazole-3-carbonitrile?
The InChIKey is SBDNWYWRRFWHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17ClN6O2/c1-34-15-21(24(12-30)33-34)19-7-4-8-22(29)26(19)16-9-10-20-23(11-16)32-28(37)35(27(20)36)25-14-31-13-17-5-2-3-6-18(17)25/h2-11,13-15H,1H3,(H,32,37).
What are the key properties of 4-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)phenyl]-1-methylpyrazole-3-carbonitrile?
4-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)phenyl]-1-methylpyrazole-3-carbonitrile has a molecular weight of 504.94 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)phenyl]-1-methylpyrazole-3-carbonitrile is sourced from PubChem (CID 170772778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).