[3-[[4-hydroxy-4-[3-(2-methylphenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-naphthalen-1-ylmethanone

C35H40N2O2S — CID 20694453

IUPAC[3-[[4-hydroxy-4-[3-(2-methylphenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-naphthalen-1-ylmethanone
SMILESCc1ccccc1CCCC1(O)CCN(CC2CN(C(=O)c3cccc4ccccc34)CC2c2ccsc2)CC1
InChIInChI=1S/C35H40N2O2S/c1-26-8-2-3-9-27(26)12-7-16-35(39)17-19-36(20-18-35)22-30-23-37(24-33(30)29-15-21-40-25-29)34(38)32-14-6-11-28-10-4-5-13-31(28)32/h2-6,8-11,13-15,21,25,30,33,39H,7,12,16-20,22-24H2,1H3
InChIKeyGTFOAAGGEXJBST-UHFFFAOYSA-N
MW552.78 g/mol
LogP6.92
Rot. Bonds8

About [3-[[4-hydroxy-4-[3-(2-methylphenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-naphthalen-1-ylmethanone

[3-[[4-hydroxy-4-[3-(2-methylphenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-naphthalen-1-ylmethanone (PubChem CID 20694453) has the molecular formula C35H40N2O2S and a molecular weight of 552.78 g/mol. Its IUPAC name is [3-[[4-hydroxy-4-[3-(2-methylphenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-naphthalen-1-ylmethanone.

Molecular Properties

Compound Name[3-[[4-hydroxy-4-[3-(2-methylphenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-naphthalen-1-ylmethanone
PubChem CID20694453
Molecular FormulaC35H40N2O2S
Molecular Weight552.78 g/mol
Exact Mass552.28
IUPAC Name[3-[[4-hydroxy-4-[3-(2-methylphenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-naphthalen-1-ylmethanone
SMILESCc1ccccc1CCCC1(O)CCN(CC2CN(C(=O)c3cccc4ccccc34)CC2c2ccsc2)CC1
InChIInChI=1S/C35H40N2O2S/c1-26-8-2-3-9-27(26)12-7-16-35(39)17-19-36(20-18-35)22-30-23-37(24-33(30)29-15-21-40-25-29)34(38)32-14-6-11-28-10-4-5-13-31(28)32/h2-6,8-11,13-15,21,25,30,33,39H,7,12,16-20,22-24H2,1H3
InChIKeyGTFOAAGGEXJBST-UHFFFAOYSA-N
XLogP6.92
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.78
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

naphthalen-1-yl-[(3R,4R)-3-[(4-phenylpiperidin-1-yl)methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 20694266
(3,4-dichlorophenyl)-[3-[[4-hydroxy-4-[3-(2-methoxyphenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 70212697
[(3R,4R)-3-[[4-(3,4-difluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 142015424
(2,3-dimethylphenyl)-[(3R)-3-[(4-phenylpiperidin-1-yl)methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 147773860
(3,4-dichlorophenyl)-[3-[[4-hydroxy-4-[3-[2-(tetrazol-1-yl)phenyl]propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 70213060
1-[[1-[(2,3-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol
CID 20694329
[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-(2-methylnaphthalen-1-yl)methanone
CID 20694424
[3-[(4-benzylpiperazin-1-yl)methyl]-4-phenylpyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 70200614
(3-amino-2-methylphenyl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 18364808
(3,4-dichlorophenyl)-[3-[[4-hydroxy-4-[(E)-3-phenylprop-2-enyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 20694433
[(4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-quinolin-8-ylmethanone
CID 142015454
(3,4-dichlorophenyl)-[3-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)-4-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 20694449

Frequently Asked Questions

What is the IUPAC name of [3-[[4-hydroxy-4-[3-(2-methylphenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-naphthalen-1-ylmethanone?
The IUPAC name of [3-[[4-hydroxy-4-[3-(2-methylphenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-naphthalen-1-ylmethanone (CID 20694453) is [3-[[4-hydroxy-4-[3-(2-methylphenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-naphthalen-1-ylmethanone.
What is the SMILES notation for [3-[[4-hydroxy-4-[3-(2-methylphenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-naphthalen-1-ylmethanone?
The canonical SMILES for [3-[[4-hydroxy-4-[3-(2-methylphenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-naphthalen-1-ylmethanone is Cc1ccccc1CCCC1(O)CCN(CC2CN(C(=O)c3cccc4ccccc34)CC2c2ccsc2)CC1.
What is the InChIKey of [3-[[4-hydroxy-4-[3-(2-methylphenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-naphthalen-1-ylmethanone?
The InChIKey is GTFOAAGGEXJBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N2O2S/c1-26-8-2-3-9-27(26)12-7-16-35(39)17-19-36(20-18-35)22-30-23-37(24-33(30)29-15-21-40-25-29)34(38)32-14-6-11-28-10-4-5-13-31(28)32/h2-6,8-11,13-15,21,25,30,33,39H,7,12,16-20,22-24H2,1H3.
What are the key properties of [3-[[4-hydroxy-4-[3-(2-methylphenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-naphthalen-1-ylmethanone?
[3-[[4-hydroxy-4-[3-(2-methylphenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-naphthalen-1-ylmethanone has a molecular weight of 552.78 g/mol, XLogP of 6.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-hydroxy-4-[3-(2-methylphenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 20694453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).