[(2S,4S)-1-benzyl-4-[(3-fluorophenyl)methylamino]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone

C30H34FN3O3 — CID 118755838

IUPAC[(2S,4S)-1-benzyl-4-[(3-fluorophenyl)methylamino]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)[C@@H]1C[C@H](NCc3cccc(F)c3)CN1Cc1ccccc1)CC2
InChIInChI=1S/C30H34FN3O3/c1-36-28-14-23-11-12-33(19-24(23)15-29(28)37-2)30(35)27-16-26(32-17-22-9-6-10-25(31)13-22)20-34(27)18-21-7-4-3-5-8-21/h3-10,13-15,26-27,32H,11-12,16-20H2,1-2H3/t26-,27-/m0/s1
InChIKeyXXIHFMRHXWIQKZ-SVBPBHIXSA-N
MW503.62 g/mol
LogP4.16
Rot. Bonds8

About [(2S,4S)-1-benzyl-4-[(3-fluorophenyl)methylamino]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone

[(2S,4S)-1-benzyl-4-[(3-fluorophenyl)methylamino]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 118755838) has the molecular formula C30H34FN3O3 and a molecular weight of 503.62 g/mol. Its IUPAC name is [(2S,4S)-1-benzyl-4-[(3-fluorophenyl)methylamino]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[(2S,4S)-1-benzyl-4-[(3-fluorophenyl)methylamino]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID118755838
Molecular FormulaC30H34FN3O3
Molecular Weight503.62 g/mol
Exact Mass503.26
IUPAC Name[(2S,4S)-1-benzyl-4-[(3-fluorophenyl)methylamino]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)[C@@H]1C[C@H](NCc3cccc(F)c3)CN1Cc1ccccc1)CC2
InChIInChI=1S/C30H34FN3O3/c1-36-28-14-23-11-12-33(19-24(23)15-29(28)37-2)30(35)27-16-26(32-17-22-9-6-10-25(31)13-22)20-34(27)18-21-7-4-3-5-8-21/h3-10,13-15,26-27,32H,11-12,16-20H2,1-2H3/t26-,27-/m0/s1
InChIKeyXXIHFMRHXWIQKZ-SVBPBHIXSA-N
XLogP4.16
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.62
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S,4R)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 45243305
[(2S,4S)-1-benzyl-4-[[4-(dimethylamino)phenyl]methylamino]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 45220126
[(2S,4R)-4-[(3,4-difluorophenyl)methylamino]-1-[(E)-3-phenylprop-2-enyl]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 118757303
[(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(3,5-dimethoxyphenyl)piperazin-1-yl]methanone
CID 67548837
[(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]methanone
CID 67547787
[(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 67548030
[1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 68722071
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]ethanone
CID 60502553
[(2S,4R)-1-benzyl-4-[(4-methoxy-2,3-dimethylphenyl)methylamino]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 45205381
(2S,4R)-1-benzyl-4-[(3-methoxyphenyl)methylamino]-N-propan-2-ylpyrrolidine-2-carboxamide
CID 126465083
(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]-N-methylpyrrolidine-2-carboxamide
CID 45179273
[(3S)-2-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 52950458

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-1-benzyl-4-[(3-fluorophenyl)methylamino]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [(2S,4S)-1-benzyl-4-[(3-fluorophenyl)methylamino]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 118755838) is [(2S,4S)-1-benzyl-4-[(3-fluorophenyl)methylamino]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [(2S,4S)-1-benzyl-4-[(3-fluorophenyl)methylamino]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [(2S,4S)-1-benzyl-4-[(3-fluorophenyl)methylamino]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone is COc1cc2c(cc1OC)CN(C(=O)[C@@H]1C[C@H](NCc3cccc(F)c3)CN1Cc1ccccc1)CC2.
What is the InChIKey of [(2S,4S)-1-benzyl-4-[(3-fluorophenyl)methylamino]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is XXIHFMRHXWIQKZ-SVBPBHIXSA-N. The full InChI is InChI=1S/C30H34FN3O3/c1-36-28-14-23-11-12-33(19-24(23)15-29(28)37-2)30(35)27-16-26(32-17-22-9-6-10-25(31)13-22)20-34(27)18-21-7-4-3-5-8-21/h3-10,13-15,26-27,32H,11-12,16-20H2,1-2H3/t26-,27-/m0/s1.
What are the key properties of [(2S,4S)-1-benzyl-4-[(3-fluorophenyl)methylamino]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[(2S,4S)-1-benzyl-4-[(3-fluorophenyl)methylamino]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 503.62 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-1-benzyl-4-[(3-fluorophenyl)methylamino]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 118755838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).