(3R,4R)-1-benzyl-4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]pyrrolidin-3-ol

C26H35N3O — CID 24782861

IUPAC(3R,4R)-1-benzyl-4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]pyrrolidin-3-ol
SMILESO[C@@H]1CN(Cc2ccccc2)C[C@H]1N1CCC(CN2CCc3ccccc3C2)CC1
InChIInChI=1S/C26H35N3O/c30-26-20-28(17-21-6-2-1-3-7-21)19-25(26)29-14-10-22(11-15-29)16-27-13-12-23-8-4-5-9-24(23)18-27/h1-9,22,25-26,30H,10-20H2/t25-,26-/m1/s1
InChIKeyYPFOZOKDFFFJEJ-CLJLJLNGSA-N
MW405.59 g/mol
LogP3.00
Rot. Bonds5

About (3R,4R)-1-benzyl-4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]pyrrolidin-3-ol

(3R,4R)-1-benzyl-4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]pyrrolidin-3-ol (PubChem CID 24782861) has the molecular formula C26H35N3O and a molecular weight of 405.59 g/mol. Its IUPAC name is (3R,4R)-1-benzyl-4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-benzyl-4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]pyrrolidin-3-ol
PubChem CID24782861
Molecular FormulaC26H35N3O
Molecular Weight405.59 g/mol
Exact Mass405.28
IUPAC Name(3R,4R)-1-benzyl-4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]pyrrolidin-3-ol
SMILESO[C@@H]1CN(Cc2ccccc2)C[C@H]1N1CCC(CN2CCc3ccccc3C2)CC1
InChIInChI=1S/C26H35N3O/c30-26-20-28(17-21-6-2-1-3-7-21)19-25(26)29-14-10-22(11-15-29)16-27-13-12-23-8-4-5-9-24(23)18-27/h1-9,22,25-26,30H,10-20H2/t25-,26-/m1/s1
InChIKeyYPFOZOKDFFFJEJ-CLJLJLNGSA-N
XLogP3.00
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.59
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,4R)-1-benzyl-4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]pyrrolidin-3-ol with MolForge

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Related Compounds

(3R,4R)-1-benzyl-4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-ol
CID 156503157
2-[4-[(3R,4R)-1-benzyl-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]acetate
CID 163832011
2-[(1-benzyl-4-phenylpyrrolidin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 70274207
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclohexan-1-amine
CID 60850529
(3R,4R)-1-benzyl-4-pyrrolidin-1-ylpiperidin-3-ol
CID 67310310
bis((E)-but-2-enedioic acid);2-[(1-methylpiperidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 14405660
1-benzyl-4-piperidin-1-ylpiperidin-3-ol
CID 67311835
(4R)-1-benzyl-4-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]pyrrolidin-3-ol
CID 91176657
1-benzyl-4-(5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-ol
CID 156517660
(3R,4R)-1-[[4-(N-methylanilino)phenyl]methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
CID 133113566
(3S,4R,5R,6S)-1-benzylazepane-3,4,5,6-tetrol
CID 10824756
1-benzylazepane-3,4,5,6-tetrol
CID 18417354

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-benzyl-4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]pyrrolidin-3-ol?
The IUPAC name of (3R,4R)-1-benzyl-4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]pyrrolidin-3-ol (CID 24782861) is (3R,4R)-1-benzyl-4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,4R)-1-benzyl-4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]pyrrolidin-3-ol?
The canonical SMILES for (3R,4R)-1-benzyl-4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]pyrrolidin-3-ol is O[C@@H]1CN(Cc2ccccc2)C[C@H]1N1CCC(CN2CCc3ccccc3C2)CC1.
What is the InChIKey of (3R,4R)-1-benzyl-4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]pyrrolidin-3-ol?
The InChIKey is YPFOZOKDFFFJEJ-CLJLJLNGSA-N. The full InChI is InChI=1S/C26H35N3O/c30-26-20-28(17-21-6-2-1-3-7-21)19-25(26)29-14-10-22(11-15-29)16-27-13-12-23-8-4-5-9-24(23)18-27/h1-9,22,25-26,30H,10-20H2/t25-,26-/m1/s1.
What are the key properties of (3R,4R)-1-benzyl-4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]pyrrolidin-3-ol?
(3R,4R)-1-benzyl-4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]pyrrolidin-3-ol has a molecular weight of 405.59 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-benzyl-4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]pyrrolidin-3-ol is sourced from PubChem (CID 24782861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).