3-[[1-[(3R,4R)-1-benzyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one

C31H34N4O3S — CID 138608384

About 3-[[1-[(3R,4R)-1-benzyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one

3-[[1-[(3R,4R)-1-benzyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 138608384) has the molecular formula C31H34N4O3S and a molecular weight of 542.71 g/mol. Its IUPAC name is 3-[[1-[(3R,4R)-1-benzyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[[1-[(3R,4R)-1-benzyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 138608384
• Molecular Formula: C31H34N4O3S
• Molecular Weight: 542.71 g/mol
• Exact Mass: 542.24
• IUPAC Name: 3-[[1-[(3R,4R)-1-benzyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one
• SMILES: O=C([C@@H]1CCN(Cc2ccccc2)C[C@H]1c1ccccc1)N1CCC(O)(Cn2cnc3sccc3c2=O)CC1
• InChI: InChI=1S/C31H34N4O3S/c36-29(34-16-13-31(38,14-17-34)21-35-22-32-28-26(30(35)37)12-18-39-28)25-11-15-33(19-23-7-3-1-4-8-23)20-27(25)24-9-5-2-6-10-24/h1-10,12,18,22,25,27,38H,11,13-17,19-21H2/t25-,27+/m1/s1
• InChIKey: YSPUBCZLQGMMON-VPUSJEBWSA-N
• XLogP: 4.12
• TPSA: 78.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.71
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(3R,4R)-1-benzyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 3-[[1-[(3R,4R)-1-benzyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one (CID 138608384) is 3-[[1-[(3R,4R)-1-benzyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 3-[[1-[(3R,4R)-1-benzyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 3-[[1-[(3R,4R)-1-benzyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one is O=C([C@@H]1CCN(Cc2ccccc2)C[C@H]1c1ccccc1)N1CCC(O)(Cn2cnc3sccc3c2=O)CC1.

What is the InChIKey of 3-[[1-[(3R,4R)-1-benzyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one?

The InChIKey is YSPUBCZLQGMMON-VPUSJEBWSA-N. The full InChI is InChI=1S/C31H34N4O3S/c36-29(34-16-13-31(38,14-17-34)21-35-22-32-28-26(30(35)37)12-18-39-28)25-11-15-33(19-23-7-3-1-4-8-23)20-27(25)24-9-5-2-6-10-24/h1-10,12,18,22,25,27,38H,11,13-17,19-21H2/t25-,27+/m1/s1.

What are the key properties of 3-[[1-[(3R,4R)-1-benzyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one?

3-[[1-[(3R,4R)-1-benzyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 542.71 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[(3R,4R)-1-benzyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 138608384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).