naphthalen-1-yl-[(3R,4R)-3-[(4-phenylpiperidin-1-yl)methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone

C31H32N2OS — CID 20694266

IUPACnaphthalen-1-yl-[(3R,4R)-3-[(4-phenylpiperidin-1-yl)methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
SMILESO=C(c1cccc2ccccc12)N1C[C@@H](CN2CCC(c3ccccc3)CC2)[C@H](c2ccsc2)C1
InChIInChI=1S/C31H32N2OS/c34-31(29-12-6-10-25-9-4-5-11-28(25)29)33-20-27(30(21-33)26-15-18-35-22-26)19-32-16-13-24(14-17-32)23-7-2-1-3-8-23/h1-12,15,18,22,24,27,30H,13-14,16-17,19-21H2/t27-,30+/m1/s1
InChIKeyLVUXXDABWVFSDB-OFSOJUDTSA-N
MW480.68 g/mol
LogP6.64
Rot. Bonds5

About naphthalen-1-yl-[(3R,4R)-3-[(4-phenylpiperidin-1-yl)methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone

naphthalen-1-yl-[(3R,4R)-3-[(4-phenylpiperidin-1-yl)methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone (PubChem CID 20694266) has the molecular formula C31H32N2OS and a molecular weight of 480.68 g/mol. Its IUPAC name is naphthalen-1-yl-[(3R,4R)-3-[(4-phenylpiperidin-1-yl)methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namenaphthalen-1-yl-[(3R,4R)-3-[(4-phenylpiperidin-1-yl)methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
PubChem CID20694266
Molecular FormulaC31H32N2OS
Molecular Weight480.68 g/mol
Exact Mass480.22
IUPAC Namenaphthalen-1-yl-[(3R,4R)-3-[(4-phenylpiperidin-1-yl)methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
SMILESO=C(c1cccc2ccccc12)N1C[C@@H](CN2CCC(c3ccccc3)CC2)[C@H](c2ccsc2)C1
InChIInChI=1S/C31H32N2OS/c34-31(29-12-6-10-25-9-4-5-11-28(25)29)33-20-27(30(21-33)26-15-18-35-22-26)19-32-16-13-24(14-17-32)23-7-2-1-3-8-23/h1-12,15,18,22,24,27,30H,13-14,16-17,19-21H2/t27-,30+/m1/s1
InChIKeyLVUXXDABWVFSDB-OFSOJUDTSA-N
XLogP6.64
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.68
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl-[(3R,4R)-3-[(4-phenylpiperidin-1-yl)methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone?
The IUPAC name of naphthalen-1-yl-[(3R,4R)-3-[(4-phenylpiperidin-1-yl)methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone (CID 20694266) is naphthalen-1-yl-[(3R,4R)-3-[(4-phenylpiperidin-1-yl)methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone.
What is the SMILES notation for naphthalen-1-yl-[(3R,4R)-3-[(4-phenylpiperidin-1-yl)methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone?
The canonical SMILES for naphthalen-1-yl-[(3R,4R)-3-[(4-phenylpiperidin-1-yl)methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone is O=C(c1cccc2ccccc12)N1C[C@@H](CN2CCC(c3ccccc3)CC2)[C@H](c2ccsc2)C1.
What is the InChIKey of naphthalen-1-yl-[(3R,4R)-3-[(4-phenylpiperidin-1-yl)methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone?
The InChIKey is LVUXXDABWVFSDB-OFSOJUDTSA-N. The full InChI is InChI=1S/C31H32N2OS/c34-31(29-12-6-10-25-9-4-5-11-28(25)29)33-20-27(30(21-33)26-15-18-35-22-26)19-32-16-13-24(14-17-32)23-7-2-1-3-8-23/h1-12,15,18,22,24,27,30H,13-14,16-17,19-21H2/t27-,30+/m1/s1.
What are the key properties of naphthalen-1-yl-[(3R,4R)-3-[(4-phenylpiperidin-1-yl)methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone?
naphthalen-1-yl-[(3R,4R)-3-[(4-phenylpiperidin-1-yl)methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone has a molecular weight of 480.68 g/mol, XLogP of 6.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl-[(3R,4R)-3-[(4-phenylpiperidin-1-yl)methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 20694266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).