[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone;dihydrochloride

C18H21Cl2N5O — CID 120742282

IUPAC[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone;dihydrochloride
SMILESCl.Cl.NC[C@@H]1CN(C(=O)c2ccc3nncn3c2)C[C@H]1c1ccccc1
InChIInChI=1S/C18H19N5O.2ClH/c19-8-15-10-22(11-16(15)13-4-2-1-3-5-13)18(24)14-6-7-17-21-20-12-23(17)9-14;;/h1-7,9,12,15-16H,8,10-11,19H2;2*1H/t15-,16+;;/m1../s1
InChIKeyQQEXDVBMBXVCTO-AFMFUHLNSA-N
MW394.31 g/mol
LogP2.39
Rot. Bonds3

About [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone;dihydrochloride

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone;dihydrochloride (PubChem CID 120742282) has the molecular formula C18H21Cl2N5O and a molecular weight of 394.31 g/mol. Its IUPAC name is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone;dihydrochloride
PubChem CID120742282
Molecular FormulaC18H21Cl2N5O
Molecular Weight394.31 g/mol
Exact Mass393.11
IUPAC Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone;dihydrochloride
SMILESCl.Cl.NC[C@@H]1CN(C(=O)c2ccc3nncn3c2)C[C@H]1c1ccccc1
InChIInChI=1S/C18H19N5O.2ClH/c19-8-15-10-22(11-16(15)13-4-2-1-3-5-13)18(24)14-6-7-17-21-20-12-23(17)9-14;;/h1-7,9,12,15-16H,8,10-11,19H2;2*1H/t15-,16+;;/m1../s1
InChIKeyQQEXDVBMBXVCTO-AFMFUHLNSA-N
XLogP2.39
TPSA76.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone;hydrochloride
CID 120745462
5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]pyridine-2-carboxamide;hydrochloride
CID 120744615
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone;dihydrochloride
CID 120742851
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone;hydrochloride
CID 120744939
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(furan-3-yl)methanone
CID 120745387
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(thiadiazol-5-yl)methanone;hydrochloride
CID 120743043
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone;hydrochloride
CID 120742568
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone;dihydrochloride
CID 120745600
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-methylbenzotriazol-5-yl)methanone
CID 120744156
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone;hydrochloride
CID 120742038
5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-1-methylpyrrole-3-carboxamide;hydrochloride
CID 120743415
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[3-(tetrazol-1-yl)thiophen-2-yl]methanone;hydrochloride
CID 120745782

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone;dihydrochloride?
The IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone;dihydrochloride (CID 120742282) is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone;dihydrochloride.
What is the SMILES notation for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone;dihydrochloride?
The canonical SMILES for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone;dihydrochloride is Cl.Cl.NC[C@@H]1CN(C(=O)c2ccc3nncn3c2)C[C@H]1c1ccccc1.
What is the InChIKey of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone;dihydrochloride?
The InChIKey is QQEXDVBMBXVCTO-AFMFUHLNSA-N. The full InChI is InChI=1S/C18H19N5O.2ClH/c19-8-15-10-22(11-16(15)13-4-2-1-3-5-13)18(24)14-6-7-17-21-20-12-23(17)9-14;;/h1-7,9,12,15-16H,8,10-11,19H2;2*1H/t15-,16+;;/m1../s1.
What are the key properties of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone;dihydrochloride?
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone;dihydrochloride has a molecular weight of 394.31 g/mol, XLogP of 2.39, 3 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]-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone;dihydrochloride is sourced from PubChem (CID 120742282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).