2-[4-[2-[3,5-bis[2-(2-methylimidazo[2,1-a]isoquinolin-8-yl)ethyl]phenyl]phenyl]phenyl]-1H-pyridin-4-one

C51H41N5O — CID 165148674

IUPAC2-[4-[2-[3,5-bis[2-(2-methylimidazo[2,1-a]isoquinolin-8-yl)ethyl]phenyl]phenyl]phenyl]-1H-pyridin-4-one
SMILESCc1cn2ccc3cc(CCc4cc(CCc5ccc6c(ccn7cc(C)nc67)c5)cc(-c5ccccc5-c5ccc(-c6cc(=O)cc[nH]6)cc5)c4)ccc3c2n1
InChIInChI=1S/C51H41N5O/c1-33-31-55-23-20-41-26-35(11-17-47(41)50(55)53-33)7-9-37-25-38(10-8-36-12-18-48-42(27-36)21-24-56-32-34(2)54-51(48)56)29-43(28-37)46-6-4-3-5-45(46)39-13-15-40(16-14-39)49-30-44(57)19-22-52-49/h3-6,11-32H,7-10H2,1-2H3,(H,52,57)
InChIKeyABYYMMAFXBXXBT-UHFFFAOYSA-N
MW739.92 g/mol
LogP11.16
Rot. Bonds9

About 2-[4-[2-[3,5-bis[2-(2-methylimidazo[2,1-a]isoquinolin-8-yl)ethyl]phenyl]phenyl]phenyl]-1H-pyridin-4-one

2-[4-[2-[3,5-bis[2-(2-methylimidazo[2,1-a]isoquinolin-8-yl)ethyl]phenyl]phenyl]phenyl]-1H-pyridin-4-one (PubChem CID 165148674) has the molecular formula C51H41N5O and a molecular weight of 739.92 g/mol. Its IUPAC name is 2-[4-[2-[3,5-bis[2-(2-methylimidazo[2,1-a]isoquinolin-8-yl)ethyl]phenyl]phenyl]phenyl]-1H-pyridin-4-one.

Molecular Properties

Compound Name2-[4-[2-[3,5-bis[2-(2-methylimidazo[2,1-a]isoquinolin-8-yl)ethyl]phenyl]phenyl]phenyl]-1H-pyridin-4-one
PubChem CID165148674
Molecular FormulaC51H41N5O
Molecular Weight739.92 g/mol
Exact Mass739.33
IUPAC Name2-[4-[2-[3,5-bis[2-(2-methylimidazo[2,1-a]isoquinolin-8-yl)ethyl]phenyl]phenyl]phenyl]-1H-pyridin-4-one
SMILESCc1cn2ccc3cc(CCc4cc(CCc5ccc6c(ccn7cc(C)nc67)c5)cc(-c5ccccc5-c5ccc(-c6cc(=O)cc[nH]6)cc5)c4)ccc3c2n1
InChIInChI=1S/C51H41N5O/c1-33-31-55-23-20-41-26-35(11-17-47(41)50(55)53-33)7-9-37-25-38(10-8-36-12-18-48-42(27-36)21-24-56-32-34(2)54-51(48)56)29-43(28-37)46-6-4-3-5-45(46)39-13-15-40(16-14-39)49-30-44(57)19-22-52-49/h3-6,11-32H,7-10H2,1-2H3,(H,52,57)
InChIKeyABYYMMAFXBXXBT-UHFFFAOYSA-N
XLogP11.16
TPSA67.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.92
LogP ≤ 511.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3,5-bis[2-(2-methylimidazo[2,1-a]isoquinolin-8-yl)ethyl]phenyl]phenyl]phenyl]-1H-pyridin-4-one?
The IUPAC name of 2-[4-[2-[3,5-bis[2-(2-methylimidazo[2,1-a]isoquinolin-8-yl)ethyl]phenyl]phenyl]phenyl]-1H-pyridin-4-one (CID 165148674) is 2-[4-[2-[3,5-bis[2-(2-methylimidazo[2,1-a]isoquinolin-8-yl)ethyl]phenyl]phenyl]phenyl]-1H-pyridin-4-one.
What is the SMILES notation for 2-[4-[2-[3,5-bis[2-(2-methylimidazo[2,1-a]isoquinolin-8-yl)ethyl]phenyl]phenyl]phenyl]-1H-pyridin-4-one?
The canonical SMILES for 2-[4-[2-[3,5-bis[2-(2-methylimidazo[2,1-a]isoquinolin-8-yl)ethyl]phenyl]phenyl]phenyl]-1H-pyridin-4-one is Cc1cn2ccc3cc(CCc4cc(CCc5ccc6c(ccn7cc(C)nc67)c5)cc(-c5ccccc5-c5ccc(-c6cc(=O)cc[nH]6)cc5)c4)ccc3c2n1.
What is the InChIKey of 2-[4-[2-[3,5-bis[2-(2-methylimidazo[2,1-a]isoquinolin-8-yl)ethyl]phenyl]phenyl]phenyl]-1H-pyridin-4-one?
The InChIKey is ABYYMMAFXBXXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H41N5O/c1-33-31-55-23-20-41-26-35(11-17-47(41)50(55)53-33)7-9-37-25-38(10-8-36-12-18-48-42(27-36)21-24-56-32-34(2)54-51(48)56)29-43(28-37)46-6-4-3-5-45(46)39-13-15-40(16-14-39)49-30-44(57)19-22-52-49/h3-6,11-32H,7-10H2,1-2H3,(H,52,57).
What are the key properties of 2-[4-[2-[3,5-bis[2-(2-methylimidazo[2,1-a]isoquinolin-8-yl)ethyl]phenyl]phenyl]phenyl]-1H-pyridin-4-one?
2-[4-[2-[3,5-bis[2-(2-methylimidazo[2,1-a]isoquinolin-8-yl)ethyl]phenyl]phenyl]phenyl]-1H-pyridin-4-one has a molecular weight of 739.92 g/mol, XLogP of 11.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3,5-bis[2-(2-methylimidazo[2,1-a]isoquinolin-8-yl)ethyl]phenyl]phenyl]phenyl]-1H-pyridin-4-one is sourced from PubChem (CID 165148674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).