1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)ethanone;hydrochloride

C24H27ClN2O2 — CID 120744335

IUPAC1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)ethanone;hydrochloride
SMILESCl.NC[C@@H]1CN(C(=O)Cc2coc3cc4c(cc23)CCC4)C[C@H]1c1ccccc1
InChIInChI=1S/C24H26N2O2.ClH/c25-12-20-13-26(14-22(20)16-5-2-1-3-6-16)24(27)11-19-15-28-23-10-18-8-4-7-17(18)9-21(19)23;/h1-3,5-6,9-10,15,20,22H,4,7-8,11-14,25H2;1H/t20-,22+;/m1./s1
InChIKeyDZKGBVIOZCETIR-LBPAWUGGSA-N
MW410.95 g/mol
LogP4.09
Rot. Bonds4

About 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)ethanone;hydrochloride

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)ethanone;hydrochloride (PubChem CID 120744335) has the molecular formula C24H27ClN2O2 and a molecular weight of 410.95 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)ethanone;hydrochloride
PubChem CID120744335
Molecular FormulaC24H27ClN2O2
Molecular Weight410.95 g/mol
Exact Mass410.18
IUPAC Name1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)ethanone;hydrochloride
SMILESCl.NC[C@@H]1CN(C(=O)Cc2coc3cc4c(cc23)CCC4)C[C@H]1c1ccccc1
InChIInChI=1S/C24H26N2O2.ClH/c25-12-20-13-26(14-22(20)16-5-2-1-3-6-16)24(27)11-19-15-28-23-10-18-8-4-7-17(18)9-21(19)23;/h1-3,5-6,9-10,15,20,22H,4,7-8,11-14,25H2;1H/t20-,22+;/m1./s1
InChIKeyDZKGBVIOZCETIR-LBPAWUGGSA-N
XLogP4.09
TPSA59.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.95
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(6-fluoro-1-benzofuran-3-yl)ethanone;hydrochloride
CID 120746706
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione
CID 120744822
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-benzofuran-3-yl)methanone;hydrochloride
CID 120742995
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 120745997
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 120748674
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-chlorophenyl)ethanone;hydrochloride
CID 120744403
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(1H-pyrazol-5-yl)ethanone;dihydrochloride
CID 120742827
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-cyclobutylethanone;hydrochloride
CID 120742586
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone;hydrochloride
CID 120744035
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]ethanone;ethane
CID 90748357
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3,3-diphenylpropan-1-one;hydrochloride
CID 120746010
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 120744952

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)ethanone;hydrochloride?
The IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)ethanone;hydrochloride (CID 120744335) is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)ethanone;hydrochloride.
What is the SMILES notation for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)ethanone;hydrochloride?
The canonical SMILES for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)ethanone;hydrochloride is Cl.NC[C@@H]1CN(C(=O)Cc2coc3cc4c(cc23)CCC4)C[C@H]1c1ccccc1.
What is the InChIKey of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)ethanone;hydrochloride?
The InChIKey is DZKGBVIOZCETIR-LBPAWUGGSA-N. The full InChI is InChI=1S/C24H26N2O2.ClH/c25-12-20-13-26(14-22(20)16-5-2-1-3-6-16)24(27)11-19-15-28-23-10-18-8-4-7-17(18)9-21(19)23;/h1-3,5-6,9-10,15,20,22H,4,7-8,11-14,25H2;1H/t20-,22+;/m1./s1.
What are the key properties of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)ethanone;hydrochloride?
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)ethanone;hydrochloride has a molecular weight of 410.95 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)ethanone;hydrochloride is sourced from PubChem (CID 120744335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).