[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[5-methyl-1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride

C22H26ClN5O — CID 120745808

IUPAC[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[5-methyl-1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride
SMILESCc1cccc(-n2nnc(C(=O)N3C[C@@H](CN)[C@H](c4ccccc4)C3)c2C)c1.Cl
InChIInChI=1S/C22H25N5O.ClH/c1-15-7-6-10-19(11-15)27-16(2)21(24-25-27)22(28)26-13-18(12-23)20(14-26)17-8-4-3-5-9-17;/h3-11,18,20H,12-14,23H2,1-2H3;1H/t18-,20+;/m1./s1
InChIKeyHGJPJZCHTHFCEA-VDWUQFQWSA-N
MW411.94 g/mol
LogP3.12
Rot. Bonds4

About [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[5-methyl-1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[5-methyl-1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride (PubChem CID 120745808) has the molecular formula C22H26ClN5O and a molecular weight of 411.94 g/mol. Its IUPAC name is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[5-methyl-1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[5-methyl-1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride
PubChem CID120745808
Molecular FormulaC22H26ClN5O
Molecular Weight411.94 g/mol
Exact Mass411.18
IUPAC Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[5-methyl-1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride
SMILESCc1cccc(-n2nnc(C(=O)N3C[C@@H](CN)[C@H](c4ccccc4)C3)c2C)c1.Cl
InChIInChI=1S/C22H25N5O.ClH/c1-15-7-6-10-19(11-15)27-16(2)21(24-25-27)22(28)26-13-18(12-23)20(14-26)17-8-4-3-5-9-17;/h3-11,18,20H,12-14,23H2,1-2H3;1H/t18-,20+;/m1./s1
InChIKeyHGJPJZCHTHFCEA-VDWUQFQWSA-N
XLogP3.12
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.94
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[5-methyl-1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride
CID 120750171
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 120745523
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-methyl-2-pyridinyl)methanone;dihydrochloride
CID 120743401
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone;hydrochloride
CID 120742580
1-[2-methyl-4-[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]piperazin-1-yl]ethanone
CID 167977732
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone;dihydrochloride
CID 120741824
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone;dihydrochloride
CID 120742851
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 120743708
1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride
CID 120744819
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-ethoxy-2-pyridinyl)methanone
CID 120744983
3-methyl-1-[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119256946
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methyl-3-methylsulfonylphenyl)methanone;hydrochloride
CID 120745790

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[5-methyl-1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride?
The IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[5-methyl-1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride (CID 120745808) is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[5-methyl-1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride.
What is the SMILES notation for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[5-methyl-1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride?
The canonical SMILES for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[5-methyl-1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride is Cc1cccc(-n2nnc(C(=O)N3C[C@@H](CN)[C@H](c4ccccc4)C3)c2C)c1.Cl.
What is the InChIKey of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[5-methyl-1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride?
The InChIKey is HGJPJZCHTHFCEA-VDWUQFQWSA-N. The full InChI is InChI=1S/C22H25N5O.ClH/c1-15-7-6-10-19(11-15)27-16(2)21(24-25-27)22(28)26-13-18(12-23)20(14-26)17-8-4-3-5-9-17;/h3-11,18,20H,12-14,23H2,1-2H3;1H/t18-,20+;/m1./s1.
What are the key properties of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[5-methyl-1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride?
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[5-methyl-1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride has a molecular weight of 411.94 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[5-methyl-1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride is sourced from PubChem (CID 120745808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).