1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;dihydrochloride

C17H27Cl2N3O — CID 119485182

IUPAC1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;dihydrochloride
SMILESCC(C(=O)N1CCC(CN)C1)N1CCc2ccccc2C1.Cl.Cl
InChIInChI=1S/C17H25N3O.2ClH/c1-13(17(21)20-8-6-14(10-18)11-20)19-9-7-15-4-2-3-5-16(15)12-19;;/h2-5,13-14H,6-12,18H2,1H3;2*1H
InChIKeyQDQDRMPVTJSNGQ-UHFFFAOYSA-N
MW360.33 g/mol
LogP2.08
Rot. Bonds3

About 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;dihydrochloride

1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;dihydrochloride (PubChem CID 119485182) has the molecular formula C17H27Cl2N3O and a molecular weight of 360.33 g/mol. Its IUPAC name is 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;dihydrochloride.

Molecular Properties

Compound Name1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;dihydrochloride
PubChem CID119485182
Molecular FormulaC17H27Cl2N3O
Molecular Weight360.33 g/mol
Exact Mass359.15
IUPAC Name1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;dihydrochloride
SMILESCC(C(=O)N1CCC(CN)C1)N1CCc2ccccc2C1.Cl.Cl
InChIInChI=1S/C17H25N3O.2ClH/c1-13(17(21)20-8-6-14(10-18)11-20)19-9-7-15-4-2-3-5-16(15)12-19;;/h2-5,13-14H,6-12,18H2,1H3;2*1H
InChIKeyQDQDRMPVTJSNGQ-UHFFFAOYSA-N
XLogP2.08
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-aminopiperidin-1-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 119379398
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 111561228
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 119518791
1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]piperidine-4-carboxamide
CID 32719514
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 119623462
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 119929241
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(5-phenyltetrazol-2-yl)propan-1-one
CID 119487364
1-[4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 72856906
1-(1,4-diazepan-1-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;dihydrochloride
CID 119416321
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutanoyl]pyrrolidine-3-carboxamide
CID 56821119
(3S)-1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutanoyl]pyrrolidine-3-carboxamide
CID 95589740
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)-2-phenylethanone
CID 119486223

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;dihydrochloride?
The IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;dihydrochloride (CID 119485182) is 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;dihydrochloride.
What is the SMILES notation for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;dihydrochloride?
The canonical SMILES for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;dihydrochloride is CC(C(=O)N1CCC(CN)C1)N1CCc2ccccc2C1.Cl.Cl.
What is the InChIKey of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;dihydrochloride?
The InChIKey is QDQDRMPVTJSNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O.2ClH/c1-13(17(21)20-8-6-14(10-18)11-20)19-9-7-15-4-2-3-5-16(15)12-19;;/h2-5,13-14H,6-12,18H2,1H3;2*1H.
What are the key properties of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;dihydrochloride?
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;dihydrochloride has a molecular weight of 360.33 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;dihydrochloride is sourced from PubChem (CID 119485182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).