3-[2-[3-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)phenyl]-1-methylpyrazol-4-yl]isoquinolin-2-ium-4-yl]-7-[2-chloro-6-[8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-1H-quinazoline-2,4-dione

C57H33Cl2F3N11O4+ — CID 170772928

IUPAC3-[2-[3-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)phenyl]-1-methylpyrazol-4-yl]isoquinolin-2-ium-4-yl]-7-[2-chloro-6-[8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-1H-quinazoline-2,4-dione
SMILESCn1cc(-[n+]2cc(-n3c(=O)[nH]c4cc(-c5c(Cl)cccc5-c5cc(C(F)(F)F)c6ncnn6c5)ccc4c3=O)c3ccccc3c2)c(-c2cccc(Cl)c2-c2ccc3c(=O)n(-c4cncc5ccccc45)c(=O)[nH]c3c2)n1
InChIInChI=1S/C57H32Cl2F3N11O4/c1-69-27-48(51(68-69)40-13-7-15-43(59)50(40)31-17-19-38-45(22-31)66-55(76)72(53(38)74)46-24-63-23-32-8-2-4-10-35(32)46)70-25-33-9-3-5-11-36(33)47(28-70)73-54(75)39-18-16-30(21-44(39)67-56(73)77)49-37(12-6-14-42(49)58)34-20-41(57(60,61)62)52-64-29-65-71(52)26-34/h2-29H,1H3,(H-,66,67,74,75,76,77)/p+1
InChIKeyMJFZWAMEMWEAOK-UHFFFAOYSA-O
MW1063.86 g/mol
LogP10.42
Rot. Bonds7

About 3-[2-[3-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)phenyl]-1-methylpyrazol-4-yl]isoquinolin-2-ium-4-yl]-7-[2-chloro-6-[8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-1H-quinazoline-2,4-dione

3-[2-[3-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)phenyl]-1-methylpyrazol-4-yl]isoquinolin-2-ium-4-yl]-7-[2-chloro-6-[8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-1H-quinazoline-2,4-dione (PubChem CID 170772928) has the molecular formula C57H33Cl2F3N11O4+ and a molecular weight of 1063.86 g/mol. Its IUPAC name is 3-[2-[3-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)phenyl]-1-methylpyrazol-4-yl]isoquinolin-2-ium-4-yl]-7-[2-chloro-6-[8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[2-[3-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)phenyl]-1-methylpyrazol-4-yl]isoquinolin-2-ium-4-yl]-7-[2-chloro-6-[8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-1H-quinazoline-2,4-dione
PubChem CID170772928
Molecular FormulaC57H33Cl2F3N11O4+
Molecular Weight1063.86 g/mol
Exact Mass1062.20
IUPAC Name3-[2-[3-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)phenyl]-1-methylpyrazol-4-yl]isoquinolin-2-ium-4-yl]-7-[2-chloro-6-[8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-1H-quinazoline-2,4-dione
SMILESCn1cc(-[n+]2cc(-n3c(=O)[nH]c4cc(-c5c(Cl)cccc5-c5cc(C(F)(F)F)c6ncnn6c5)ccc4c3=O)c3ccccc3c2)c(-c2cccc(Cl)c2-c2ccc3c(=O)n(-c4cncc5ccccc45)c(=O)[nH]c3c2)n1
InChIInChI=1S/C57H32Cl2F3N11O4/c1-69-27-48(51(68-69)40-13-7-15-43(59)50(40)31-17-19-38-45(22-31)66-55(76)72(53(38)74)46-24-63-23-32-8-2-4-10-35(32)46)70-25-33-9-3-5-11-36(33)47(28-70)73-54(75)39-18-16-30(21-44(39)67-56(73)77)49-37(12-6-14-42(49)58)34-20-41(57(60,61)62)52-64-29-65-71(52)26-34/h2-29H,1H3,(H-,66,67,74,75,76,77)/p+1
InChIKeyMJFZWAMEMWEAOK-UHFFFAOYSA-O
XLogP10.42
TPSA174.50 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001063.86
LogP ≤ 510.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)phenyl]-1-methylpyrazol-4-yl]isoquinolin-2-ium-4-yl]-7-[2-chloro-6-[8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[2-[3-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)phenyl]-1-methylpyrazol-4-yl]isoquinolin-2-ium-4-yl]-7-[2-chloro-6-[8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-1H-quinazoline-2,4-dione (CID 170772928) is 3-[2-[3-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)phenyl]-1-methylpyrazol-4-yl]isoquinolin-2-ium-4-yl]-7-[2-chloro-6-[8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[2-[3-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)phenyl]-1-methylpyrazol-4-yl]isoquinolin-2-ium-4-yl]-7-[2-chloro-6-[8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[2-[3-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)phenyl]-1-methylpyrazol-4-yl]isoquinolin-2-ium-4-yl]-7-[2-chloro-6-[8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-1H-quinazoline-2,4-dione is Cn1cc(-[n+]2cc(-n3c(=O)[nH]c4cc(-c5c(Cl)cccc5-c5cc(C(F)(F)F)c6ncnn6c5)ccc4c3=O)c3ccccc3c2)c(-c2cccc(Cl)c2-c2ccc3c(=O)n(-c4cncc5ccccc45)c(=O)[nH]c3c2)n1.
What is the InChIKey of 3-[2-[3-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)phenyl]-1-methylpyrazol-4-yl]isoquinolin-2-ium-4-yl]-7-[2-chloro-6-[8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-1H-quinazoline-2,4-dione?
The InChIKey is MJFZWAMEMWEAOK-UHFFFAOYSA-O. The full InChI is InChI=1S/C57H32Cl2F3N11O4/c1-69-27-48(51(68-69)40-13-7-15-43(59)50(40)31-17-19-38-45(22-31)66-55(76)72(53(38)74)46-24-63-23-32-8-2-4-10-35(32)46)70-25-33-9-3-5-11-36(33)47(28-70)73-54(75)39-18-16-30(21-44(39)67-56(73)77)49-37(12-6-14-42(49)58)34-20-41(57(60,61)62)52-64-29-65-71(52)26-34/h2-29H,1H3,(H-,66,67,74,75,76,77)/p+1.
What are the key properties of 3-[2-[3-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)phenyl]-1-methylpyrazol-4-yl]isoquinolin-2-ium-4-yl]-7-[2-chloro-6-[8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-1H-quinazoline-2,4-dione?
3-[2-[3-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)phenyl]-1-methylpyrazol-4-yl]isoquinolin-2-ium-4-yl]-7-[2-chloro-6-[8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-1H-quinazoline-2,4-dione has a molecular weight of 1063.86 g/mol, XLogP of 10.42, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)phenyl]-1-methylpyrazol-4-yl]isoquinolin-2-ium-4-yl]-7-[2-chloro-6-[8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 170772928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).