(1-benzyl-4-methylpiperidin-4-yl)-[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidin-1-yl]methanone

C28H37N3O2 — CID 124949773

IUPAC(1-benzyl-4-methylpiperidin-4-yl)-[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidin-1-yl]methanone
SMILESCC1(C(=O)N2CC[C@@](O)(CN3CCc4ccccc4C3)C2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C28H37N3O2/c1-27(12-16-29(17-13-27)19-23-7-3-2-4-8-23)26(32)31-18-14-28(33,22-31)21-30-15-11-24-9-5-6-10-25(24)20-30/h2-10,33H,11-22H2,1H3/t28-/m1/s1
InChIKeyCWOZKKHEWYPVKV-MUUNZHRXSA-N
MW447.62 g/mol
LogP3.31
Rot. Bonds5

About (1-benzyl-4-methylpiperidin-4-yl)-[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidin-1-yl]methanone

(1-benzyl-4-methylpiperidin-4-yl)-[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidin-1-yl]methanone (PubChem CID 124949773) has the molecular formula C28H37N3O2 and a molecular weight of 447.62 g/mol. Its IUPAC name is (1-benzyl-4-methylpiperidin-4-yl)-[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(1-benzyl-4-methylpiperidin-4-yl)-[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidin-1-yl]methanone
PubChem CID124949773
Molecular FormulaC28H37N3O2
Molecular Weight447.62 g/mol
Exact Mass447.29
IUPAC Name(1-benzyl-4-methylpiperidin-4-yl)-[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidin-1-yl]methanone
SMILESCC1(C(=O)N2CC[C@@](O)(CN3CCc4ccccc4C3)C2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C28H37N3O2/c1-27(12-16-29(17-13-27)19-23-7-3-2-4-8-23)26(32)31-18-14-28(33,22-31)21-30-15-11-24-9-5-6-10-25(24)20-30/h2-10,33H,11-22H2,1H3/t28-/m1/s1
InChIKeyCWOZKKHEWYPVKV-MUUNZHRXSA-N
XLogP3.31
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidin-1-yl]ethanone
CID 127248082
(3R)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-ethylsulfonylpyrrolidin-3-ol
CID 124964703
(1-benzyl-4-methylpiperidin-4-yl)-[(3S,4S)-3-hydroxy-4-methylpiperidin-1-yl]methanone
CID 99718329
3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyridazin-6-one
CID 127245242
1-(1'-benzylspiro[3,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-2-yl)ethanone
CID 155899632
1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclopentan-1-ol
CID 65212502
3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxy-N,N-dimethylpyrrolidine-1-sulfonamide
CID 175652197
(1-benzyl-4-methylpiperidin-4-yl)-(2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)methanone
CID 86803204
(1-benzyl-4-methylpiperidin-4-yl)-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]methanone
CID 136530287
1-benzyl-4-methylpiperidin-4-ol
CID 10845913
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103728470
3-(1-benzyl-4-hydroxypiperidin-4-yl)propanoic acid
CID 66322768

Frequently Asked Questions

What is the IUPAC name of (1-benzyl-4-methylpiperidin-4-yl)-[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of (1-benzyl-4-methylpiperidin-4-yl)-[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidin-1-yl]methanone (CID 124949773) is (1-benzyl-4-methylpiperidin-4-yl)-[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for (1-benzyl-4-methylpiperidin-4-yl)-[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for (1-benzyl-4-methylpiperidin-4-yl)-[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidin-1-yl]methanone is CC1(C(=O)N2CC[C@@](O)(CN3CCc4ccccc4C3)C2)CCN(Cc2ccccc2)CC1.
What is the InChIKey of (1-benzyl-4-methylpiperidin-4-yl)-[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is CWOZKKHEWYPVKV-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H37N3O2/c1-27(12-16-29(17-13-27)19-23-7-3-2-4-8-23)26(32)31-18-14-28(33,22-31)21-30-15-11-24-9-5-6-10-25(24)20-30/h2-10,33H,11-22H2,1H3/t28-/m1/s1.
What are the key properties of (1-benzyl-4-methylpiperidin-4-yl)-[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidin-1-yl]methanone?
(1-benzyl-4-methylpiperidin-4-yl)-[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 447.62 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-4-methylpiperidin-4-yl)-[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 124949773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).