2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-1-pyrrolidin-1-ylethanone;dihydrochloride

C24H35Cl2N3O — CID 69444513

IUPAC2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-1-pyrrolidin-1-ylethanone;dihydrochloride
SMILESCc1ccc(-c2c(CC(=O)N3CCCC3)c(C)nc(CC(C)C)c2CN)cc1.Cl.Cl
InChIInChI=1S/C24H33N3O.2ClH/c1-16(2)13-22-21(15-25)24(19-9-7-17(3)8-10-19)20(18(4)26-22)14-23(28)27-11-5-6-12-27;;/h7-10,16H,5-6,11-15,25H2,1-4H3;2*1H
InChIKeyQVDUUTLEKHVHGS-UHFFFAOYSA-N
MW452.47 g/mol
LogP5.03
Rot. Bonds6

About 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-1-pyrrolidin-1-ylethanone;dihydrochloride

2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-1-pyrrolidin-1-ylethanone;dihydrochloride (PubChem CID 69444513) has the molecular formula C24H35Cl2N3O and a molecular weight of 452.47 g/mol. Its IUPAC name is 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-1-pyrrolidin-1-ylethanone;dihydrochloride.

Molecular Properties

Compound Name2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-1-pyrrolidin-1-ylethanone;dihydrochloride
PubChem CID69444513
Molecular FormulaC24H35Cl2N3O
Molecular Weight452.47 g/mol
Exact Mass451.22
IUPAC Name2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-1-pyrrolidin-1-ylethanone;dihydrochloride
SMILESCc1ccc(-c2c(CC(=O)N3CCCC3)c(C)nc(CC(C)C)c2CN)cc1.Cl.Cl
InChIInChI=1S/C24H33N3O.2ClH/c1-16(2)13-22-21(15-25)24(19-9-7-17(3)8-10-19)20(18(4)26-22)14-23(28)27-11-5-6-12-27;;/h7-10,16H,5-6,11-15,25H2,1-4H3;2*1H
InChIKeyQVDUUTLEKHVHGS-UHFFFAOYSA-N
XLogP5.03
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.47
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-1-pyrrolidin-1-ylethanone;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-1-pyrrolidin-1-ylethanone;dihydrochloride?
The IUPAC name of 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-1-pyrrolidin-1-ylethanone;dihydrochloride (CID 69444513) is 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-1-pyrrolidin-1-ylethanone;dihydrochloride.
What is the SMILES notation for 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-1-pyrrolidin-1-ylethanone;dihydrochloride?
The canonical SMILES for 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-1-pyrrolidin-1-ylethanone;dihydrochloride is Cc1ccc(-c2c(CC(=O)N3CCCC3)c(C)nc(CC(C)C)c2CN)cc1.Cl.Cl.
What is the InChIKey of 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-1-pyrrolidin-1-ylethanone;dihydrochloride?
The InChIKey is QVDUUTLEKHVHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O.2ClH/c1-16(2)13-22-21(15-25)24(19-9-7-17(3)8-10-19)20(18(4)26-22)14-23(28)27-11-5-6-12-27;;/h7-10,16H,5-6,11-15,25H2,1-4H3;2*1H.
What are the key properties of 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-1-pyrrolidin-1-ylethanone;dihydrochloride?
2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-1-pyrrolidin-1-ylethanone;dihydrochloride has a molecular weight of 452.47 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-1-pyrrolidin-1-ylethanone;dihydrochloride is sourced from PubChem (CID 69444513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).