1,3-benzodioxol-5-yl-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-phenylpyrrolidin-1-yl]methanone

C28H28N2O3 — CID 42863650

IUPAC1,3-benzodioxol-5-yl-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-phenylpyrrolidin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CC(CN2CCc3ccccc3C2)C(c2ccccc2)C1
InChIInChI=1S/C28H28N2O3/c31-28(22-10-11-26-27(14-22)33-19-32-26)30-17-24(25(18-30)21-7-2-1-3-8-21)16-29-13-12-20-6-4-5-9-23(20)15-29/h1-11,14,24-25H,12-13,15-19H2
InChIKeyMCQMDKFQEDTJAD-UHFFFAOYSA-N
MW440.54 g/mol
LogP4.33
Rot. Bonds4

About 1,3-benzodioxol-5-yl-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-phenylpyrrolidin-1-yl]methanone

1,3-benzodioxol-5-yl-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-phenylpyrrolidin-1-yl]methanone (PubChem CID 42863650) has the molecular formula C28H28N2O3 and a molecular weight of 440.54 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-phenylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-phenylpyrrolidin-1-yl]methanone
PubChem CID42863650
Molecular FormulaC28H28N2O3
Molecular Weight440.54 g/mol
Exact Mass440.21
IUPAC Name1,3-benzodioxol-5-yl-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-phenylpyrrolidin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CC(CN2CCc3ccccc3C2)C(c2ccccc2)C1
InChIInChI=1S/C28H28N2O3/c31-28(22-10-11-26-27(14-22)33-19-32-26)30-17-24(25(18-30)21-7-2-1-3-8-21)16-29-13-12-20-6-4-5-9-23(20)15-29/h1-11,14,24-25H,12-13,15-19H2
InChIKeyMCQMDKFQEDTJAD-UHFFFAOYSA-N
XLogP4.33
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1,3-benzodioxol-5-yl)methanone;hydrochloride
CID 120748221
[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(3-methoxyphenyl)pyrrolidin-1-yl]-phenylmethanone
CID 42863852
1,3-benzodioxol-5-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 162634923
[(3R,4R)-1-(1,3-benzodioxole-5-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 93156533
2-[(1-benzyl-4-phenylpyrrolidin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 70274207
1,3-benzodioxol-5-yl-[(3S,4S)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 133109841
[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-(1,3-benzodioxol-5-yl)methanone
CID 133111430
1,3-benzodioxol-5-yl-(3-hydroxyazetidin-1-yl)methanone
CID 63107498
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone
CID 120742944
1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone
CID 803605
(4-methylphenyl)-[3-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 70200360
1,3-benzodioxol-5-yl-(2-ethylmorpholin-4-yl)methanone
CID 43070650

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-phenylpyrrolidin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-phenylpyrrolidin-1-yl]methanone (CID 42863650) is 1,3-benzodioxol-5-yl-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-phenylpyrrolidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-phenylpyrrolidin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-phenylpyrrolidin-1-yl]methanone is O=C(c1ccc2c(c1)OCO2)N1CC(CN2CCc3ccccc3C2)C(c2ccccc2)C1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-phenylpyrrolidin-1-yl]methanone?
The InChIKey is MCQMDKFQEDTJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3/c31-28(22-10-11-26-27(14-22)33-19-32-26)30-17-24(25(18-30)21-7-2-1-3-8-21)16-29-13-12-20-6-4-5-9-23(20)15-29/h1-11,14,24-25H,12-13,15-19H2.
What are the key properties of 1,3-benzodioxol-5-yl-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-phenylpyrrolidin-1-yl]methanone?
1,3-benzodioxol-5-yl-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-phenylpyrrolidin-1-yl]methanone has a molecular weight of 440.54 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-phenylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 42863650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).