2-(3-oxo-2-benzofuran-1-ylidene)ethyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate;dihydrochloride

C29H32Cl2N2O4 — CID 69448527

IUPAC2-(3-oxo-2-benzofuran-1-ylidene)ethyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate;dihydrochloride
SMILESCc1ccc(-c2c(CN)c(CC(C)C)nc(C)c2C(=O)OCC=C2OC(=O)c3ccccc32)cc1.Cl.Cl
InChIInChI=1S/C29H30N2O4.2ClH/c1-17(2)15-24-23(16-30)27(20-11-9-18(3)10-12-20)26(19(4)31-24)29(33)34-14-13-25-21-7-5-6-8-22(21)28(32)35-25;;/h5-13,17H,14-16,30H2,1-4H3;2*1H
InChIKeySNCMMEAIPKGCCC-UHFFFAOYSA-N
MW543.49 g/mol
LogP6.23
Rot. Bonds7

About 2-(3-oxo-2-benzofuran-1-ylidene)ethyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate;dihydrochloride

2-(3-oxo-2-benzofuran-1-ylidene)ethyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate;dihydrochloride (PubChem CID 69448527) has the molecular formula C29H32Cl2N2O4 and a molecular weight of 543.49 g/mol. Its IUPAC name is 2-(3-oxo-2-benzofuran-1-ylidene)ethyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate;dihydrochloride.

Molecular Properties

Compound Name2-(3-oxo-2-benzofuran-1-ylidene)ethyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate;dihydrochloride
PubChem CID69448527
Molecular FormulaC29H32Cl2N2O4
Molecular Weight543.49 g/mol
Exact Mass542.17
IUPAC Name2-(3-oxo-2-benzofuran-1-ylidene)ethyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate;dihydrochloride
SMILESCc1ccc(-c2c(CN)c(CC(C)C)nc(C)c2C(=O)OCC=C2OC(=O)c3ccccc32)cc1.Cl.Cl
InChIInChI=1S/C29H30N2O4.2ClH/c1-17(2)15-24-23(16-30)27(20-11-9-18(3)10-12-20)26(19(4)31-24)29(33)34-14-13-25-21-7-5-6-8-22(21)28(32)35-25;;/h5-13,17H,14-16,30H2,1-4H3;2*1H
InChIKeySNCMMEAIPKGCCC-UHFFFAOYSA-N
XLogP6.23
TPSA91.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.49
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-2-benzofuran-1-ylidene)ethyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate;dihydrochloride?
The IUPAC name of 2-(3-oxo-2-benzofuran-1-ylidene)ethyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate;dihydrochloride (CID 69448527) is 2-(3-oxo-2-benzofuran-1-ylidene)ethyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate;dihydrochloride.
What is the SMILES notation for 2-(3-oxo-2-benzofuran-1-ylidene)ethyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate;dihydrochloride?
The canonical SMILES for 2-(3-oxo-2-benzofuran-1-ylidene)ethyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate;dihydrochloride is Cc1ccc(-c2c(CN)c(CC(C)C)nc(C)c2C(=O)OCC=C2OC(=O)c3ccccc32)cc1.Cl.Cl.
What is the InChIKey of 2-(3-oxo-2-benzofuran-1-ylidene)ethyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate;dihydrochloride?
The InChIKey is SNCMMEAIPKGCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O4.2ClH/c1-17(2)15-24-23(16-30)27(20-11-9-18(3)10-12-20)26(19(4)31-24)29(33)34-14-13-25-21-7-5-6-8-22(21)28(32)35-25;;/h5-13,17H,14-16,30H2,1-4H3;2*1H.
What are the key properties of 2-(3-oxo-2-benzofuran-1-ylidene)ethyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate;dihydrochloride?
2-(3-oxo-2-benzofuran-1-ylidene)ethyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate;dihydrochloride has a molecular weight of 543.49 g/mol, XLogP of 6.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-2-benzofuran-1-ylidene)ethyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate;dihydrochloride is sourced from PubChem (CID 69448527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).