2-methyl-4-(4-methylphenyl)-3-(2-trityltetrazol-5-yl)isoquinolin-1-one

C37H29N5O — CID 11975061

IUPAC2-methyl-4-(4-methylphenyl)-3-(2-trityltetrazol-5-yl)isoquinolin-1-one
SMILESCc1ccc(-c2c(-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)n(C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C37H29N5O/c1-26-22-24-27(25-23-26)33-31-20-12-13-21-32(31)36(43)41(2)34(33)35-38-40-42(39-35)37(28-14-6-3-7-15-28,29-16-8-4-9-17-29)30-18-10-5-11-19-30/h3-25H,1-2H3
InChIKeyVGYJHWGOAPLBBP-UHFFFAOYSA-N
MW559.67 g/mol
LogP7.01
Rot. Bonds6

About 2-methyl-4-(4-methylphenyl)-3-(2-trityltetrazol-5-yl)isoquinolin-1-one

2-methyl-4-(4-methylphenyl)-3-(2-trityltetrazol-5-yl)isoquinolin-1-one (PubChem CID 11975061) has the molecular formula C37H29N5O and a molecular weight of 559.67 g/mol. Its IUPAC name is 2-methyl-4-(4-methylphenyl)-3-(2-trityltetrazol-5-yl)isoquinolin-1-one.

Molecular Properties

Compound Name2-methyl-4-(4-methylphenyl)-3-(2-trityltetrazol-5-yl)isoquinolin-1-one
PubChem CID11975061
Molecular FormulaC37H29N5O
Molecular Weight559.67 g/mol
Exact Mass559.24
IUPAC Name2-methyl-4-(4-methylphenyl)-3-(2-trityltetrazol-5-yl)isoquinolin-1-one
SMILESCc1ccc(-c2c(-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)n(C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C37H29N5O/c1-26-22-24-27(25-23-26)33-31-20-12-13-21-32(31)36(43)41(2)34(33)35-38-40-42(39-35)37(28-14-6-3-7-15-28,29-16-8-4-9-17-29)30-18-10-5-11-19-30/h3-25H,1-2H3
InChIKeyVGYJHWGOAPLBBP-UHFFFAOYSA-N
XLogP7.01
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.67
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-methylphenyl)-3-(2-trityltetrazol-5-yl)isoquinolin-1-one?
The IUPAC name of 2-methyl-4-(4-methylphenyl)-3-(2-trityltetrazol-5-yl)isoquinolin-1-one (CID 11975061) is 2-methyl-4-(4-methylphenyl)-3-(2-trityltetrazol-5-yl)isoquinolin-1-one.
What is the SMILES notation for 2-methyl-4-(4-methylphenyl)-3-(2-trityltetrazol-5-yl)isoquinolin-1-one?
The canonical SMILES for 2-methyl-4-(4-methylphenyl)-3-(2-trityltetrazol-5-yl)isoquinolin-1-one is Cc1ccc(-c2c(-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)n(C)c(=O)c3ccccc23)cc1.
What is the InChIKey of 2-methyl-4-(4-methylphenyl)-3-(2-trityltetrazol-5-yl)isoquinolin-1-one?
The InChIKey is VGYJHWGOAPLBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29N5O/c1-26-22-24-27(25-23-26)33-31-20-12-13-21-32(31)36(43)41(2)34(33)35-38-40-42(39-35)37(28-14-6-3-7-15-28,29-16-8-4-9-17-29)30-18-10-5-11-19-30/h3-25H,1-2H3.
What are the key properties of 2-methyl-4-(4-methylphenyl)-3-(2-trityltetrazol-5-yl)isoquinolin-1-one?
2-methyl-4-(4-methylphenyl)-3-(2-trityltetrazol-5-yl)isoquinolin-1-one has a molecular weight of 559.67 g/mol, XLogP of 7.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-methylphenyl)-3-(2-trityltetrazol-5-yl)isoquinolin-1-one is sourced from PubChem (CID 11975061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).