2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]furan-3-carboxylic acid;dihydrochloride

C25H30Cl2N2O5 — CID 69447127

IUPAC2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]furan-3-carboxylic acid;dihydrochloride
SMILESCc1ccc(-c2c(CN)c(CC(C)C)nc(C)c2C(=O)OCc2occc2C(=O)O)cc1.Cl.Cl
InChIInChI=1S/C25H28N2O5.2ClH/c1-14(2)11-20-19(12-26)23(17-7-5-15(3)6-8-17)22(16(4)27-20)25(30)32-13-21-18(24(28)29)9-10-31-21;;/h5-10,14H,11-13,26H2,1-4H3,(H,28,29);2*1H
InChIKeyDKIJPABKRDPHEB-UHFFFAOYSA-N
MW509.43 g/mol
LogP5.51
Rot. Bonds8

About 2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]furan-3-carboxylic acid;dihydrochloride

2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]furan-3-carboxylic acid;dihydrochloride (PubChem CID 69447127) has the molecular formula C25H30Cl2N2O5 and a molecular weight of 509.43 g/mol. Its IUPAC name is 2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]furan-3-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]furan-3-carboxylic acid;dihydrochloride
PubChem CID69447127
Molecular FormulaC25H30Cl2N2O5
Molecular Weight509.43 g/mol
Exact Mass508.15
IUPAC Name2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]furan-3-carboxylic acid;dihydrochloride
SMILESCc1ccc(-c2c(CN)c(CC(C)C)nc(C)c2C(=O)OCc2occc2C(=O)O)cc1.Cl.Cl
InChIInChI=1S/C25H28N2O5.2ClH/c1-14(2)11-20-19(12-26)23(17-7-5-15(3)6-8-17)22(16(4)27-20)25(30)32-13-21-18(24(28)29)9-10-31-21;;/h5-10,14H,11-13,26H2,1-4H3,(H,28,29);2*1H
InChIKeyDKIJPABKRDPHEB-UHFFFAOYSA-N
XLogP5.51
TPSA115.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.43
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]furan-3-carboxylic acid;dihydrochloride?
The IUPAC name of 2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]furan-3-carboxylic acid;dihydrochloride (CID 69447127) is 2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]furan-3-carboxylic acid;dihydrochloride.
What is the SMILES notation for 2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]furan-3-carboxylic acid;dihydrochloride?
The canonical SMILES for 2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]furan-3-carboxylic acid;dihydrochloride is Cc1ccc(-c2c(CN)c(CC(C)C)nc(C)c2C(=O)OCc2occc2C(=O)O)cc1.Cl.Cl.
What is the InChIKey of 2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]furan-3-carboxylic acid;dihydrochloride?
The InChIKey is DKIJPABKRDPHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5.2ClH/c1-14(2)11-20-19(12-26)23(17-7-5-15(3)6-8-17)22(16(4)27-20)25(30)32-13-21-18(24(28)29)9-10-31-21;;/h5-10,14H,11-13,26H2,1-4H3,(H,28,29);2*1H.
What are the key properties of 2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]furan-3-carboxylic acid;dihydrochloride?
2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]furan-3-carboxylic acid;dihydrochloride has a molecular weight of 509.43 g/mol, XLogP of 5.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]furan-3-carboxylic acid;dihydrochloride is sourced from PubChem (CID 69447127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).