[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(3-methoxyphenyl)pyrrolidin-1-yl]-phenylmethanone

C28H30N2O2 — CID 42863852

IUPAC[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(3-methoxyphenyl)pyrrolidin-1-yl]-phenylmethanone
SMILESCOc1cccc(C2CN(C(=O)c3ccccc3)CC2CN2CCc3ccccc3C2)c1
InChIInChI=1S/C28H30N2O2/c1-32-26-13-7-12-23(16-26)27-20-30(28(31)22-9-3-2-4-10-22)19-25(27)18-29-15-14-21-8-5-6-11-24(21)17-29/h2-13,16,25,27H,14-15,17-20H2,1H3
InChIKeySDZITJHGRJAEAY-UHFFFAOYSA-N
MW426.56 g/mol
LogP4.61
Rot. Bonds5

About [3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(3-methoxyphenyl)pyrrolidin-1-yl]-phenylmethanone

[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(3-methoxyphenyl)pyrrolidin-1-yl]-phenylmethanone (PubChem CID 42863852) has the molecular formula C28H30N2O2 and a molecular weight of 426.56 g/mol. Its IUPAC name is [3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(3-methoxyphenyl)pyrrolidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(3-methoxyphenyl)pyrrolidin-1-yl]-phenylmethanone
PubChem CID42863852
Molecular FormulaC28H30N2O2
Molecular Weight426.56 g/mol
Exact Mass426.23
IUPAC Name[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(3-methoxyphenyl)pyrrolidin-1-yl]-phenylmethanone
SMILESCOc1cccc(C2CN(C(=O)c3ccccc3)CC2CN2CCc3ccccc3C2)c1
InChIInChI=1S/C28H30N2O2/c1-32-26-13-7-12-23(16-26)27-20-30(28(31)22-9-3-2-4-10-22)19-25(27)18-29-15-14-21-8-5-6-11-24(21)17-29/h2-13,16,25,27H,14-15,17-20H2,1H3
InChIKeySDZITJHGRJAEAY-UHFFFAOYSA-N
XLogP4.61
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R,4R)-3-(3-fluorophenyl)-4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-phenylmethanone
CID 92992145
(4-fluorophenyl)-[3-(3-methoxyphenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 42863864
[(3S,4R)-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-phenylmethanone
CID 92991920
[3-(3-methoxyphenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone
CID 42863877
1,3-benzodioxol-5-yl-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-phenylpyrrolidin-1-yl]methanone
CID 42863650
[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(4-methylphenyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 42863700
(3-methoxyphenyl)-[(3R,4R)-3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 92991868
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(3-methoxyphenyl)methanone
CID 121153325
[3-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-phenylmethanone
CID 22116088
1-benzoyl-N,N-diethyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42830442
[(3R,4R)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 92991644
(4-methoxyphenyl)-[3-(4-methoxyphenyl)-4-[(4-methylpiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 42862684

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(3-methoxyphenyl)pyrrolidin-1-yl]-phenylmethanone?
The IUPAC name of [3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(3-methoxyphenyl)pyrrolidin-1-yl]-phenylmethanone (CID 42863852) is [3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(3-methoxyphenyl)pyrrolidin-1-yl]-phenylmethanone.
What is the SMILES notation for [3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(3-methoxyphenyl)pyrrolidin-1-yl]-phenylmethanone?
The canonical SMILES for [3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(3-methoxyphenyl)pyrrolidin-1-yl]-phenylmethanone is COc1cccc(C2CN(C(=O)c3ccccc3)CC2CN2CCc3ccccc3C2)c1.
What is the InChIKey of [3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(3-methoxyphenyl)pyrrolidin-1-yl]-phenylmethanone?
The InChIKey is SDZITJHGRJAEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O2/c1-32-26-13-7-12-23(16-26)27-20-30(28(31)22-9-3-2-4-10-22)19-25(27)18-29-15-14-21-8-5-6-11-24(21)17-29/h2-13,16,25,27H,14-15,17-20H2,1H3.
What are the key properties of [3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(3-methoxyphenyl)pyrrolidin-1-yl]-phenylmethanone?
[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(3-methoxyphenyl)pyrrolidin-1-yl]-phenylmethanone has a molecular weight of 426.56 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(3-methoxyphenyl)pyrrolidin-1-yl]-phenylmethanone is sourced from PubChem (CID 42863852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).