3-[1-[5-[[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)phenoxy]methyl]pyridazin-4-yl]isoquinolin-4-yl]-7-(2-chloro-5-methoxyphenyl)-1H-quinazoline-2,4-dione

C52H32Cl2N8O6 — CID 174320628

IUPAC3-[1-[5-[[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)phenoxy]methyl]pyridazin-4-yl]isoquinolin-4-yl]-7-(2-chloro-5-methoxyphenyl)-1H-quinazoline-2,4-dione
SMILESCOc1ccc(Cl)c(-c2ccc3c(=O)n(-c4cnc(-c5cnncc5COc5cccc(Cl)c5-c5ccc6c(=O)n(-c7cncc8ccccc78)c(=O)[nH]c6c5)c5ccccc45)c(=O)[nH]c3c2)c1
InChIInChI=1S/C52H32Cl2N8O6/c1-67-32-15-18-40(53)38(21-32)28-13-16-36-42(19-28)59-52(66)62(50(36)64)45-26-56-48(35-10-5-4-9-34(35)45)39-24-58-57-23-31(39)27-68-46-12-6-11-41(54)47(46)29-14-17-37-43(20-29)60-51(65)61(49(37)63)44-25-55-22-30-7-2-3-8-33(30)44/h2-26H,27H2,1H3,(H,59,66)(H,60,65)
InChIKeyCJOFWLPJOWTKME-UHFFFAOYSA-N
MW935.78 g/mol
LogP9.45
Rot. Bonds9

About 3-[1-[5-[[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)phenoxy]methyl]pyridazin-4-yl]isoquinolin-4-yl]-7-(2-chloro-5-methoxyphenyl)-1H-quinazoline-2,4-dione

3-[1-[5-[[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)phenoxy]methyl]pyridazin-4-yl]isoquinolin-4-yl]-7-(2-chloro-5-methoxyphenyl)-1H-quinazoline-2,4-dione (PubChem CID 174320628) has the molecular formula C52H32Cl2N8O6 and a molecular weight of 935.78 g/mol. Its IUPAC name is 3-[1-[5-[[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)phenoxy]methyl]pyridazin-4-yl]isoquinolin-4-yl]-7-(2-chloro-5-methoxyphenyl)-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[1-[5-[[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)phenoxy]methyl]pyridazin-4-yl]isoquinolin-4-yl]-7-(2-chloro-5-methoxyphenyl)-1H-quinazoline-2,4-dione
PubChem CID174320628
Molecular FormulaC52H32Cl2N8O6
Molecular Weight935.78 g/mol
Exact Mass934.18
IUPAC Name3-[1-[5-[[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)phenoxy]methyl]pyridazin-4-yl]isoquinolin-4-yl]-7-(2-chloro-5-methoxyphenyl)-1H-quinazoline-2,4-dione
SMILESCOc1ccc(Cl)c(-c2ccc3c(=O)n(-c4cnc(-c5cnncc5COc5cccc(Cl)c5-c5ccc6c(=O)n(-c7cncc8ccccc78)c(=O)[nH]c6c5)c5ccccc45)c(=O)[nH]c3c2)c1
InChIInChI=1S/C52H32Cl2N8O6/c1-67-32-15-18-40(53)38(21-32)28-13-16-36-42(19-28)59-52(66)62(50(36)64)45-26-56-48(35-10-5-4-9-34(35)45)39-24-58-57-23-31(39)27-68-46-12-6-11-41(54)47(46)29-14-17-37-43(20-29)60-51(65)61(49(37)63)44-25-55-22-30-7-2-3-8-33(30)44/h2-26H,27H2,1H3,(H,59,66)(H,60,65)
InChIKeyCJOFWLPJOWTKME-UHFFFAOYSA-N
XLogP9.45
TPSA179.74 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500935.78
LogP ≤ 59.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 3-[1-[5-[[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)phenoxy]methyl]pyridazin-4-yl]isoquinolin-4-yl]-7-(2-chloro-5-methoxyphenyl)-1H-quinazoline-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-[[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)phenoxy]methyl]pyridazin-4-yl]isoquinolin-4-yl]-7-(2-chloro-5-methoxyphenyl)-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[1-[5-[[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)phenoxy]methyl]pyridazin-4-yl]isoquinolin-4-yl]-7-(2-chloro-5-methoxyphenyl)-1H-quinazoline-2,4-dione (CID 174320628) is 3-[1-[5-[[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)phenoxy]methyl]pyridazin-4-yl]isoquinolin-4-yl]-7-(2-chloro-5-methoxyphenyl)-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[1-[5-[[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)phenoxy]methyl]pyridazin-4-yl]isoquinolin-4-yl]-7-(2-chloro-5-methoxyphenyl)-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[1-[5-[[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)phenoxy]methyl]pyridazin-4-yl]isoquinolin-4-yl]-7-(2-chloro-5-methoxyphenyl)-1H-quinazoline-2,4-dione is COc1ccc(Cl)c(-c2ccc3c(=O)n(-c4cnc(-c5cnncc5COc5cccc(Cl)c5-c5ccc6c(=O)n(-c7cncc8ccccc78)c(=O)[nH]c6c5)c5ccccc45)c(=O)[nH]c3c2)c1.
What is the InChIKey of 3-[1-[5-[[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)phenoxy]methyl]pyridazin-4-yl]isoquinolin-4-yl]-7-(2-chloro-5-methoxyphenyl)-1H-quinazoline-2,4-dione?
The InChIKey is CJOFWLPJOWTKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32Cl2N8O6/c1-67-32-15-18-40(53)38(21-32)28-13-16-36-42(19-28)59-52(66)62(50(36)64)45-26-56-48(35-10-5-4-9-34(35)45)39-24-58-57-23-31(39)27-68-46-12-6-11-41(54)47(46)29-14-17-37-43(20-29)60-51(65)61(49(37)63)44-25-55-22-30-7-2-3-8-33(30)44/h2-26H,27H2,1H3,(H,59,66)(H,60,65).
What are the key properties of 3-[1-[5-[[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)phenoxy]methyl]pyridazin-4-yl]isoquinolin-4-yl]-7-(2-chloro-5-methoxyphenyl)-1H-quinazoline-2,4-dione?
3-[1-[5-[[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)phenoxy]methyl]pyridazin-4-yl]isoquinolin-4-yl]-7-(2-chloro-5-methoxyphenyl)-1H-quinazoline-2,4-dione has a molecular weight of 935.78 g/mol, XLogP of 9.45, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-[[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)phenoxy]methyl]pyridazin-4-yl]isoquinolin-4-yl]-7-(2-chloro-5-methoxyphenyl)-1H-quinazoline-2,4-dione is sourced from PubChem (CID 174320628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).