[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(2,4-dimethylphenyl)quinolin-4-yl]methanone;dihydrochloride

C24H29Cl2N3O — CID 120804488

IUPAC[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(2,4-dimethylphenyl)quinolin-4-yl]methanone;dihydrochloride
SMILESCc1ccc(-c2cc(C(=O)N3CCC(C)(CN)C3)c3ccccc3n2)c(C)c1.Cl.Cl
InChIInChI=1S/C24H27N3O.2ClH/c1-16-8-9-18(17(2)12-16)22-13-20(19-6-4-5-7-21(19)26-22)23(28)27-11-10-24(3,14-25)15-27;;/h4-9,12-13H,10-11,14-15,25H2,1-3H3;2*1H
InChIKeyNNJHJPXYGKSQJN-UHFFFAOYSA-N
MW446.42 g/mol
LogP5.17
Rot. Bonds3

About [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(2,4-dimethylphenyl)quinolin-4-yl]methanone;dihydrochloride

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(2,4-dimethylphenyl)quinolin-4-yl]methanone;dihydrochloride (PubChem CID 120804488) has the molecular formula C24H29Cl2N3O and a molecular weight of 446.42 g/mol. Its IUPAC name is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(2,4-dimethylphenyl)quinolin-4-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(2,4-dimethylphenyl)quinolin-4-yl]methanone;dihydrochloride
PubChem CID120804488
Molecular FormulaC24H29Cl2N3O
Molecular Weight446.42 g/mol
Exact Mass445.17
IUPAC Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(2,4-dimethylphenyl)quinolin-4-yl]methanone;dihydrochloride
SMILESCc1ccc(-c2cc(C(=O)N3CCC(C)(CN)C3)c3ccccc3n2)c(C)c1.Cl.Cl
InChIInChI=1S/C24H27N3O.2ClH/c1-16-8-9-18(17(2)12-16)22-13-20(19-6-4-5-7-21(19)26-22)23(28)27-11-10-24(3,14-25)15-27;;/h4-9,12-13H,10-11,14-15,25H2,1-3H3;2*1H
InChIKeyNNJHJPXYGKSQJN-UHFFFAOYSA-N
XLogP5.17
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.42
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(2,4-dimethylphenyl)quinolin-4-yl]methanone;dihydrochloride with MolForge

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Related Compounds

(4-aminopiperidin-1-yl)-[2-(2,4-dimethylphenyl)quinolin-4-yl]methanone;dihydrochloride
CID 119373566
[2-(2,4-dimethylphenyl)quinolin-4-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119560497
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-methyl-6-phenyl-3-pyridinyl)methanone;dihydrochloride
CID 120808906
[2-(2,4-dimethylphenyl)quinolin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 6267807
[1-[2-(2,4-dimethylphenyl)quinoline-4-carbonyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 55950320
[4-[2-(2-methylphenyl)quinoline-4-carbonyl]-1,4-diazepan-1-yl]-[2-(2-methylphenyl)quinolin-4-yl]methanone
CID 3532742
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-phenyl-1,2-thiazol-5-yl)methanone
CID 120803771
[2-(2,5-dimethylphenyl)quinolin-4-yl]-morpholin-4-ylmethanone
CID 899152
4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-1-methylquinolin-2-one
CID 120809193
N-(diaminomethylidene)-2-(2,4-dimethylphenyl)quinoline-4-carboxamide
CID 19955910
2-(2,4-dimethylphenyl)-N-[2-(morpholine-4-carbonyl)phenyl]quinoline-4-carboxamide
CID 55545860
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1-benzofuran-3-yl)methanone
CID 120808215

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(2,4-dimethylphenyl)quinolin-4-yl]methanone;dihydrochloride?
The IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(2,4-dimethylphenyl)quinolin-4-yl]methanone;dihydrochloride (CID 120804488) is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(2,4-dimethylphenyl)quinolin-4-yl]methanone;dihydrochloride.
What is the SMILES notation for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(2,4-dimethylphenyl)quinolin-4-yl]methanone;dihydrochloride?
The canonical SMILES for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(2,4-dimethylphenyl)quinolin-4-yl]methanone;dihydrochloride is Cc1ccc(-c2cc(C(=O)N3CCC(C)(CN)C3)c3ccccc3n2)c(C)c1.Cl.Cl.
What is the InChIKey of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(2,4-dimethylphenyl)quinolin-4-yl]methanone;dihydrochloride?
The InChIKey is NNJHJPXYGKSQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O.2ClH/c1-16-8-9-18(17(2)12-16)22-13-20(19-6-4-5-7-21(19)26-22)23(28)27-11-10-24(3,14-25)15-27;;/h4-9,12-13H,10-11,14-15,25H2,1-3H3;2*1H.
What are the key properties of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(2,4-dimethylphenyl)quinolin-4-yl]methanone;dihydrochloride?
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(2,4-dimethylphenyl)quinolin-4-yl]methanone;dihydrochloride has a molecular weight of 446.42 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(2,4-dimethylphenyl)quinolin-4-yl]methanone;dihydrochloride is sourced from PubChem (CID 120804488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).