3-[(3S,4R)-1-benzyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-yl]-1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one

C37H44FN3O3 — CID 45191580

IUPAC3-[(3S,4R)-1-benzyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-yl]-1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
SMILESCOc1cc2c(cc1OC)CN([C@@H]1CCN(Cc3ccccc3)C[C@@H]1CCC(=O)N1CC=C(c3ccc(F)cc3)CC1)CC2
InChIInChI=1S/C37H44FN3O3/c1-43-35-22-30-16-21-41(26-32(30)23-36(35)44-2)34-17-18-39(24-27-6-4-3-5-7-27)25-31(34)10-13-37(42)40-19-14-29(15-20-40)28-8-11-33(38)12-9-28/h3-9,11-12,14,22-23,31,34H,10,13,15-21,24-26H2,1-2H3/t31-,34+/m0/s1
InChIKeyCQGPQEJLEMKRAS-AFPLUKJUSA-N
MW597.78 g/mol
LogP6.19
Rot. Bonds9

About 3-[(3S,4R)-1-benzyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-yl]-1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one

3-[(3S,4R)-1-benzyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-yl]-1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (PubChem CID 45191580) has the molecular formula C37H44FN3O3 and a molecular weight of 597.78 g/mol. Its IUPAC name is 3-[(3S,4R)-1-benzyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-yl]-1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[(3S,4R)-1-benzyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-yl]-1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
PubChem CID45191580
Molecular FormulaC37H44FN3O3
Molecular Weight597.78 g/mol
Exact Mass597.34
IUPAC Name3-[(3S,4R)-1-benzyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-yl]-1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
SMILESCOc1cc2c(cc1OC)CN([C@@H]1CCN(Cc3ccccc3)C[C@@H]1CCC(=O)N1CC=C(c3ccc(F)cc3)CC1)CC2
InChIInChI=1S/C37H44FN3O3/c1-43-35-22-30-16-21-41(26-32(30)23-36(35)44-2)34-17-18-39(24-27-6-4-3-5-7-27)25-31(34)10-13-37(42)40-19-14-29(15-20-40)28-8-11-33(38)12-9-28/h3-9,11-12,14,22-23,31,34H,10,13,15-21,24-26H2,1-2H3/t31-,34+/m0/s1
InChIKeyCQGPQEJLEMKRAS-AFPLUKJUSA-N
XLogP6.19
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.78
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(3S,4R)-1-benzyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-yl]-1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one with MolForge

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Related Compounds

methyl 3-[(3S,4R)-1-[(2,6-difluorophenyl)methyl]-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-yl]propanoate
CID 118754490
3-[(3S,4R)-1-benzyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 45236954
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 8786562
methyl 3-[(3S,4R)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-3-yl]propanoate
CID 26345080
(5R)-5-[3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 97121739
methyl 3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[(3-methylphenyl)methyl]piperidin-3-yl]propanoate
CID 29209050
methyl 3-[(3R,4S)-4-morpholin-4-yl-1-[(4-phenylphenyl)methyl]piperidin-3-yl]propanoate
CID 133122136
2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 8681261
(5S)-5-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-phenylimidazolidine-2,4-dione
CID 110206010
2-[(3,5-difluorophenyl)methyl]-7-methoxy-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
CID 91109625
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]ethanone
CID 60502553
3-[(3S,4R)-1-benzyl-4-pyrrolidin-1-ylpiperidin-3-yl]-1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]propan-1-one
CID 29153972

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-1-benzyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-yl]-1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The IUPAC name of 3-[(3S,4R)-1-benzyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-yl]-1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (CID 45191580) is 3-[(3S,4R)-1-benzyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-yl]-1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.
What is the SMILES notation for 3-[(3S,4R)-1-benzyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-yl]-1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The canonical SMILES for 3-[(3S,4R)-1-benzyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-yl]-1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is COc1cc2c(cc1OC)CN([C@@H]1CCN(Cc3ccccc3)C[C@@H]1CCC(=O)N1CC=C(c3ccc(F)cc3)CC1)CC2.
What is the InChIKey of 3-[(3S,4R)-1-benzyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-yl]-1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The InChIKey is CQGPQEJLEMKRAS-AFPLUKJUSA-N. The full InChI is InChI=1S/C37H44FN3O3/c1-43-35-22-30-16-21-41(26-32(30)23-36(35)44-2)34-17-18-39(24-27-6-4-3-5-7-27)25-31(34)10-13-37(42)40-19-14-29(15-20-40)28-8-11-33(38)12-9-28/h3-9,11-12,14,22-23,31,34H,10,13,15-21,24-26H2,1-2H3/t31-,34+/m0/s1.
What are the key properties of 3-[(3S,4R)-1-benzyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-yl]-1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
3-[(3S,4R)-1-benzyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-yl]-1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one has a molecular weight of 597.78 g/mol, XLogP of 6.19, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-1-benzyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-yl]-1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is sourced from PubChem (CID 45191580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).