[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone;hydrochloride

C21H24ClN5O — CID 120744051

IUPAC[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone;hydrochloride
SMILESCl.NC[C@@H]1CN(C(=O)c2ccccc2Cn2cncn2)C[C@H]1c1ccccc1
InChIInChI=1S/C21H23N5O.ClH/c22-10-18-11-25(13-20(18)16-6-2-1-3-7-16)21(27)19-9-5-4-8-17(19)12-26-15-23-14-24-26;/h1-9,14-15,18,20H,10-13,22H2;1H/t18-,20+;/m1./s1
InChIKeyOBPVASABZGIGFI-VDWUQFQWSA-N
MW397.91 g/mol
LogP2.56
Rot. Bonds5

About [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone;hydrochloride

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone;hydrochloride (PubChem CID 120744051) has the molecular formula C21H24ClN5O and a molecular weight of 397.91 g/mol. Its IUPAC name is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone;hydrochloride
PubChem CID120744051
Molecular FormulaC21H24ClN5O
Molecular Weight397.91 g/mol
Exact Mass397.17
IUPAC Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone;hydrochloride
SMILESCl.NC[C@@H]1CN(C(=O)c2ccccc2Cn2cncn2)C[C@H]1c1ccccc1
InChIInChI=1S/C21H23N5O.ClH/c22-10-18-11-25(13-20(18)16-6-2-1-3-7-16)21(27)19-9-5-4-8-17(19)12-26-15-23-14-24-26;/h1-9,14-15,18,20H,10-13,22H2;1H/t18-,20+;/m1./s1
InChIKeyOBPVASABZGIGFI-VDWUQFQWSA-N
XLogP2.56
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride
CID 120744819
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-propan-2-ylpyrimidin-5-yl)methanone;hydrochloride
CID 120745230
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-propan-2-ylpyrimidin-5-yl)methanone
CID 120745231
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-fluoro-3-methylphenyl)methanone
CID 120745883
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-tert-butyl-5-ethylpyrazol-4-yl)methanone;hydrochloride
CID 120742000
3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-1-methylpyridin-2-one
CID 120742435
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methylthiophen-3-yl)methanone;hydrochloride
CID 120742923
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-methylfuran-3-yl)methanone;hydrochloride
CID 120744855
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]ethanone;ethane
CID 90748357
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-piperidin-1-yl-3-pyridinyl)methanone
CID 120742858
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-methyl-5-methylsulfanylphenyl)methanone;hydrochloride
CID 120742088
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-benzyl-5-ethylpyrazol-4-yl)methanone
CID 120741987

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone;hydrochloride?
The IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone;hydrochloride (CID 120744051) is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone;hydrochloride.
What is the SMILES notation for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone;hydrochloride?
The canonical SMILES for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone;hydrochloride is Cl.NC[C@@H]1CN(C(=O)c2ccccc2Cn2cncn2)C[C@H]1c1ccccc1.
What is the InChIKey of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone;hydrochloride?
The InChIKey is OBPVASABZGIGFI-VDWUQFQWSA-N. The full InChI is InChI=1S/C21H23N5O.ClH/c22-10-18-11-25(13-20(18)16-6-2-1-3-7-16)21(27)19-9-5-4-8-17(19)12-26-15-23-14-24-26;/h1-9,14-15,18,20H,10-13,22H2;1H/t18-,20+;/m1./s1.
What are the key properties of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone;hydrochloride?
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone;hydrochloride has a molecular weight of 397.91 g/mol, XLogP of 2.56, 5 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]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone;hydrochloride is sourced from PubChem (CID 120744051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).