3-[(3S,4R)-4-(dimethylamino)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one

C26H37N3O2 — CID 126463369

IUPAC3-[(3S,4R)-4-(dimethylamino)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
SMILESCN(C)[C@@H]1CCN(Cc2cccc3ccccc23)C[C@@H]1CCC(=O)N1CCC[C@H]1CO
InChIInChI=1S/C26H37N3O2/c1-27(2)25-14-16-28(17-21-9-5-8-20-7-3-4-11-24(20)21)18-22(25)12-13-26(31)29-15-6-10-23(29)19-30/h3-5,7-9,11,22-23,25,30H,6,10,12-19H2,1-2H3/t22-,23-,25+/m0/s1
InChIKeyGEDLDPZJKBZAHC-SONWIMMPSA-N
MW423.60 g/mol
LogP3.36
Rot. Bonds7

About 3-[(3S,4R)-4-(dimethylamino)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one

3-[(3S,4R)-4-(dimethylamino)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 126463369) has the molecular formula C26H37N3O2 and a molecular weight of 423.60 g/mol. Its IUPAC name is 3-[(3S,4R)-4-(dimethylamino)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[(3S,4R)-4-(dimethylamino)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID126463369
Molecular FormulaC26H37N3O2
Molecular Weight423.60 g/mol
Exact Mass423.29
IUPAC Name3-[(3S,4R)-4-(dimethylamino)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
SMILESCN(C)[C@@H]1CCN(Cc2cccc3ccccc23)C[C@@H]1CCC(=O)N1CCC[C@H]1CO
InChIInChI=1S/C26H37N3O2/c1-27(2)25-14-16-28(17-21-9-5-8-20-7-3-4-11-24(20)21)18-22(25)12-13-26(31)29-15-6-10-23(29)19-30/h3-5,7-9,11,22-23,25,30H,6,10,12-19H2,1-2H3/t22-,23-,25+/m0/s1
InChIKeyGEDLDPZJKBZAHC-SONWIMMPSA-N
XLogP3.36
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.60
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S,4R)-1-[(2-bromophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]methanol
CID 71836795
3-ethyl-1-(naphthalen-1-ylmethyl)piperidin-4-ol
CID 114511208
3-[(3S,4R)-1-benzyl-4-(dimethylamino)piperidin-3-yl]-N-cyclohexyl-N-methylpropanamide
CID 118755533
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 14622137
ethyl 1-(naphthalen-1-ylmethyl)piperidine-3-carboxylate
CID 2838593
3-[(3S,4R)-4-morpholin-4-yl-1-(naphthalen-1-ylmethyl)piperidin-3-yl]propanoic acid
CID 118759116
3-[cyclopropyl(naphthalen-1-ylmethyl)amino]-1-(2-ethylpiperidin-1-yl)propan-1-one
CID 84562978
3-chloro-1-(naphthalen-1-ylmethyl)piperidine
CID 55182607
3-methyl-1-(naphthalen-1-ylmethyl)pyrrolidine
CID 23396966
(3R)-1-(naphthalen-1-ylmethyl)pyrrolidin-3-ol
CID 10823187
3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid
CID 118760371
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(2-methylphenoxy)propan-1-one
CID 79028625

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-4-(dimethylamino)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-[(3S,4R)-4-(dimethylamino)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one (CID 126463369) is 3-[(3S,4R)-4-(dimethylamino)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[(3S,4R)-4-(dimethylamino)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-[(3S,4R)-4-(dimethylamino)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one is CN(C)[C@@H]1CCN(Cc2cccc3ccccc23)C[C@@H]1CCC(=O)N1CCC[C@H]1CO.
What is the InChIKey of 3-[(3S,4R)-4-(dimethylamino)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is GEDLDPZJKBZAHC-SONWIMMPSA-N. The full InChI is InChI=1S/C26H37N3O2/c1-27(2)25-14-16-28(17-21-9-5-8-20-7-3-4-11-24(20)21)18-22(25)12-13-26(31)29-15-6-10-23(29)19-30/h3-5,7-9,11,22-23,25,30H,6,10,12-19H2,1-2H3/t22-,23-,25+/m0/s1.
What are the key properties of 3-[(3S,4R)-4-(dimethylamino)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
3-[(3S,4R)-4-(dimethylamino)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 423.60 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-4-(dimethylamino)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 126463369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).