7-chloro-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]isoquinolin-1-one

C33H26ClN3O — CID 10075227

IUPAC7-chloro-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]isoquinolin-1-one
SMILESCc1c(Cn2ccc3ccc(Cl)cc3c2=O)ncn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H26ClN3O/c1-24-31(22-36-20-19-25-17-18-29(34)21-30(25)32(36)38)35-23-37(24)33(26-11-5-2-6-12-26,27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-21,23H,22H2,1H3
InChIKeyYYRYKMWPBIBXNE-UHFFFAOYSA-N
MW516.04 g/mol
LogP7.05
Rot. Bonds6

About 7-chloro-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]isoquinolin-1-one

7-chloro-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]isoquinolin-1-one (PubChem CID 10075227) has the molecular formula C33H26ClN3O and a molecular weight of 516.04 g/mol. Its IUPAC name is 7-chloro-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]isoquinolin-1-one.

Molecular Properties

Compound Name7-chloro-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]isoquinolin-1-one
PubChem CID10075227
Molecular FormulaC33H26ClN3O
Molecular Weight516.04 g/mol
Exact Mass515.18
IUPAC Name7-chloro-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]isoquinolin-1-one
SMILESCc1c(Cn2ccc3ccc(Cl)cc3c2=O)ncn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H26ClN3O/c1-24-31(22-36-20-19-25-17-18-29(34)21-30(25)32(36)38)35-23-37(24)33(26-11-5-2-6-12-26,27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-21,23H,22H2,1H3
InChIKeyYYRYKMWPBIBXNE-UHFFFAOYSA-N
XLogP7.05
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.04
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-[(5-methyl-1-tritylimidazol-4-yl)methyl]benzo[h][2,6]naphthyridin-1-one
CID 10030014
9-[(5-methyl-1-tritylimidazol-4-yl)methyl]-1,9-phenanthrolin-10-one
CID 10007250
7-methyl-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]pyrido[4,3-c]carbazol-1-one
CID 10460940
2-benzyl-7-tert-butylisoquinolin-1-one
CID 177299372
8-chloro-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]-1H-imidazo[1,5-a]indol-3-one
CID 70103121
4,4-dimethyl-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]-3H-pyrimido[1,6-a]indol-1-one
CID 11757294
1-(1-methylindol-3-yl)-3-(5-methyl-1-tritylimidazol-4-yl)propan-1-one
CID 21273246
3-[(6-chloro-1-oxoisoquinolin-2-yl)methyl]benzoic acid
CID 93225210
5,7-dichloro-2-[(5-methyl-1H-imidazol-4-yl)methyl]isoquinolin-1-one
CID 10040903
6-[2-(5-methyl-1-tritylimidazol-4-yl)ethyl]-1,3-benzothiazol-2-amine
CID 10413658
6-chloro-3-[2-(2-methylphenoxy)ethyl]quinazolin-4-one
CID 8536647
5-benzyl-2-methylfuro[3,2-c]pyridin-4-one
CID 118027012

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]isoquinolin-1-one?
The IUPAC name of 7-chloro-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]isoquinolin-1-one (CID 10075227) is 7-chloro-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]isoquinolin-1-one.
What is the SMILES notation for 7-chloro-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]isoquinolin-1-one?
The canonical SMILES for 7-chloro-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]isoquinolin-1-one is Cc1c(Cn2ccc3ccc(Cl)cc3c2=O)ncn1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 7-chloro-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]isoquinolin-1-one?
The InChIKey is YYRYKMWPBIBXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26ClN3O/c1-24-31(22-36-20-19-25-17-18-29(34)21-30(25)32(36)38)35-23-37(24)33(26-11-5-2-6-12-26,27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-21,23H,22H2,1H3.
What are the key properties of 7-chloro-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]isoquinolin-1-one?
7-chloro-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]isoquinolin-1-one has a molecular weight of 516.04 g/mol, XLogP of 7.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]isoquinolin-1-one is sourced from PubChem (CID 10075227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).