1-[[(3R)-1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(phenylmethoxymethyl)piperidine

C29H36N2OS — CID 142015330

IUPAC1-[[(3R)-1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(phenylmethoxymethyl)piperidine
SMILESc1ccc(COCC2CCN(C[C@@H]3CN(Cc4ccccc4)CC3c3ccsc3)CC2)cc1
InChIInChI=1S/C29H36N2OS/c1-3-7-24(8-4-1)17-31-19-28(29(20-31)27-13-16-33-23-27)18-30-14-11-26(12-15-30)22-32-21-25-9-5-2-6-10-25/h1-10,13,16,23,26,28-29H,11-12,14-15,17-22H2/t28-,29?/m1/s1
InChIKeyNBWKDPGIORMTOW-FICMROCWSA-N
MW460.69 g/mol
LogP5.89
Rot. Bonds9

About 1-[[(3R)-1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(phenylmethoxymethyl)piperidine

1-[[(3R)-1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(phenylmethoxymethyl)piperidine (PubChem CID 142015330) has the molecular formula C29H36N2OS and a molecular weight of 460.69 g/mol. Its IUPAC name is 1-[[(3R)-1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(phenylmethoxymethyl)piperidine.

Molecular Properties

Compound Name1-[[(3R)-1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(phenylmethoxymethyl)piperidine
PubChem CID142015330
Molecular FormulaC29H36N2OS
Molecular Weight460.69 g/mol
Exact Mass460.25
IUPAC Name1-[[(3R)-1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(phenylmethoxymethyl)piperidine
SMILESc1ccc(COCC2CCN(C[C@@H]3CN(Cc4ccccc4)CC3c3ccsc3)CC2)cc1
InChIInChI=1S/C29H36N2OS/c1-3-7-24(8-4-1)17-31-19-28(29(20-31)27-13-16-33-23-27)18-30-14-11-26(12-15-30)22-32-21-25-9-5-2-6-10-25/h1-10,13,16,23,26,28-29H,11-12,14-15,17-22H2/t28-,29?/m1/s1
InChIKeyNBWKDPGIORMTOW-FICMROCWSA-N
XLogP5.89
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.69
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(phenylmethoxymethyl)piperidine?
The IUPAC name of 1-[[(3R)-1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(phenylmethoxymethyl)piperidine (CID 142015330) is 1-[[(3R)-1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(phenylmethoxymethyl)piperidine.
What is the SMILES notation for 1-[[(3R)-1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(phenylmethoxymethyl)piperidine?
The canonical SMILES for 1-[[(3R)-1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(phenylmethoxymethyl)piperidine is c1ccc(COCC2CCN(C[C@@H]3CN(Cc4ccccc4)CC3c3ccsc3)CC2)cc1.
What is the InChIKey of 1-[[(3R)-1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(phenylmethoxymethyl)piperidine?
The InChIKey is NBWKDPGIORMTOW-FICMROCWSA-N. The full InChI is InChI=1S/C29H36N2OS/c1-3-7-24(8-4-1)17-31-19-28(29(20-31)27-13-16-33-23-27)18-30-14-11-26(12-15-30)22-32-21-25-9-5-2-6-10-25/h1-10,13,16,23,26,28-29H,11-12,14-15,17-22H2/t28-,29?/m1/s1.
What are the key properties of 1-[[(3R)-1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(phenylmethoxymethyl)piperidine?
1-[[(3R)-1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(phenylmethoxymethyl)piperidine has a molecular weight of 460.69 g/mol, XLogP of 5.89, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(phenylmethoxymethyl)piperidine is sourced from PubChem (CID 142015330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).