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

C24H33N3O — CID 69444514

IUPAC2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-1-pyrrolidin-1-ylethanone
SMILESCc1ccc(-c2c(CC(=O)N3CCCC3)c(C)nc(CC(C)C)c2CN)cc1
InChIInChI=1S/C24H33N3O/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
InChIKeyAMUKQPWJZKMDLF-UHFFFAOYSA-N
MW379.55 g/mol
LogP4.19
Rot. Bonds6

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

2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-1-pyrrolidin-1-ylethanone (PubChem CID 69444514) has the molecular formula C24H33N3O and a molecular weight of 379.55 g/mol. Its IUPAC name is 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-1-pyrrolidin-1-ylethanone
PubChem CID69444514
Molecular FormulaC24H33N3O
Molecular Weight379.55 g/mol
Exact Mass379.26
IUPAC Name2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-1-pyrrolidin-1-ylethanone
SMILESCc1ccc(-c2c(CC(=O)N3CCCC3)c(C)nc(CC(C)C)c2CN)cc1
InChIInChI=1S/C24H33N3O/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
InChIKeyAMUKQPWJZKMDLF-UHFFFAOYSA-N
XLogP4.19
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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?
The IUPAC name of 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-1-pyrrolidin-1-ylethanone (CID 69444514) is 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-1-pyrrolidin-1-ylethanone is Cc1ccc(-c2c(CC(=O)N3CCCC3)c(C)nc(CC(C)C)c2CN)cc1.
What is the InChIKey of 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is AMUKQPWJZKMDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O/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.
What are the key properties of 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-1-pyrrolidin-1-ylethanone?
2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 379.55 g/mol, XLogP of 4.19, 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 is sourced from PubChem (CID 69444514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).