3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one

C23H28N2O — CID 99785362

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one
SMILESCc1ccccc1[C@H]1CCCN1C(=O)CCN1CCc2ccccc2C1
InChIInChI=1S/C23H28N2O/c1-18-7-2-5-10-21(18)22-11-6-14-25(22)23(26)13-16-24-15-12-19-8-3-4-9-20(19)17-24/h2-5,7-10,22H,6,11-17H2,1H3/t22-/m1/s1
InChIKeyBOLDPZYHKDUMPI-JOCHJYFZSA-N
MW348.49 g/mol
LogP4.11
Rot. Bonds4

About 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one

3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 99785362) has the molecular formula C23H28N2O and a molecular weight of 348.49 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one
PubChem CID99785362
Molecular FormulaC23H28N2O
Molecular Weight348.49 g/mol
Exact Mass348.22
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one
SMILESCc1ccccc1[C@H]1CCCN1C(=O)CCN1CCc2ccccc2C1
InChIInChI=1S/C23H28N2O/c1-18-7-2-5-10-21(18)22-11-6-14-25(22)23(26)13-16-24-15-12-19-8-3-4-9-20(19)17-24/h2-5,7-10,22H,6,11-17H2,1H3/t22-/m1/s1
InChIKeyBOLDPZYHKDUMPI-JOCHJYFZSA-N
XLogP4.11
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
CID 99582849
2-(cyclopropylmethylamino)-1-[2-(2-methylphenyl)pyrrolidin-1-yl]ethanone
CID 60947838
2-(cyclopropylamino)-1-[2-(2-methylphenyl)pyrrolidin-1-yl]ethanone
CID 54872354
1-[2-(2-methylphenyl)pyrrolidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione
CID 55888780
tert-butyl 2-(2-methylphenyl)pyrrolidine-1-carboxylate;ethane
CID 144843357
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 109017206
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[5-(3-methoxyphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46031287
2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]ethanone
CID 94627664
4-tert-butyl-N-[3-[2-(2-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl]benzamide
CID 55888906
3-(2,5-dimethoxyphenyl)-1-[2-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 55888907
methyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 10955041
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
CID 109024627

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one (CID 99785362) is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one is Cc1ccccc1[C@H]1CCCN1C(=O)CCN1CCc2ccccc2C1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is BOLDPZYHKDUMPI-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H28N2O/c1-18-7-2-5-10-21(18)22-11-6-14-25(22)23(26)13-16-24-15-12-19-8-3-4-9-20(19)17-24/h2-5,7-10,22H,6,11-17H2,1H3/t22-/m1/s1.
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one?
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 348.49 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 99785362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).