3-[[1-[(3R)-3-amino-3-phenylpropanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(3-cyclopentylcyclohexyl)thieno[3,4-d]pyrimidin-4-one

C32H42N4O3S — CID 166554901

About 3-[[1-[(3R)-3-amino-3-phenylpropanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(3-cyclopentylcyclohexyl)thieno[3,4-d]pyrimidin-4-one

3-[[1-[(3R)-3-amino-3-phenylpropanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(3-cyclopentylcyclohexyl)thieno[3,4-d]pyrimidin-4-one (PubChem CID 166554901) has the molecular formula C32H42N4O3S and a molecular weight of 562.78 g/mol. Its IUPAC name is 3-[[1-[(3R)-3-amino-3-phenylpropanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(3-cyclopentylcyclohexyl)thieno[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[[1-[(3R)-3-amino-3-phenylpropanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(3-cyclopentylcyclohexyl)thieno[3,4-d]pyrimidin-4-one
• PubChem CID: 166554901
• Molecular Formula: C32H42N4O3S
• Molecular Weight: 562.78 g/mol
• Exact Mass: 562.30
• IUPAC Name: 3-[[1-[(3R)-3-amino-3-phenylpropanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(3-cyclopentylcyclohexyl)thieno[3,4-d]pyrimidin-4-one
• SMILES: N[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(C4CCCC(C5CCCC5)C4)scc3c2=O)CC1)c1ccccc1
• InChI: InChI=1S/C32H42N4O3S/c33-27(23-9-2-1-3-10-23)18-28(37)35-15-13-32(39,14-16-35)20-36-21-34-29-26(31(36)38)19-40-30(29)25-12-6-11-24(17-25)22-7-4-5-8-22/h1-3,9-10,19,21-22,24-25,27,39H,4-8,11-18,20,33H2/t24?,25?,27-/m1/s1
• InChIKey: LMNDPSFXRCVTRQ-JYPDZDFGSA-N
• XLogP: 5.37
• TPSA: 101.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.78
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(3R)-3-amino-3-phenylpropanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(3-cyclopentylcyclohexyl)thieno[3,4-d]pyrimidin-4-one?

The IUPAC name of 3-[[1-[(3R)-3-amino-3-phenylpropanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(3-cyclopentylcyclohexyl)thieno[3,4-d]pyrimidin-4-one (CID 166554901) is 3-[[1-[(3R)-3-amino-3-phenylpropanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(3-cyclopentylcyclohexyl)thieno[3,4-d]pyrimidin-4-one.

What is the SMILES notation for 3-[[1-[(3R)-3-amino-3-phenylpropanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(3-cyclopentylcyclohexyl)thieno[3,4-d]pyrimidin-4-one?

The canonical SMILES for 3-[[1-[(3R)-3-amino-3-phenylpropanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(3-cyclopentylcyclohexyl)thieno[3,4-d]pyrimidin-4-one is N[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(C4CCCC(C5CCCC5)C4)scc3c2=O)CC1)c1ccccc1.

What is the InChIKey of 3-[[1-[(3R)-3-amino-3-phenylpropanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(3-cyclopentylcyclohexyl)thieno[3,4-d]pyrimidin-4-one?

The InChIKey is LMNDPSFXRCVTRQ-JYPDZDFGSA-N. The full InChI is InChI=1S/C32H42N4O3S/c33-27(23-9-2-1-3-10-23)18-28(37)35-15-13-32(39,14-16-35)20-36-21-34-29-26(31(36)38)19-40-30(29)25-12-6-11-24(17-25)22-7-4-5-8-22/h1-3,9-10,19,21-22,24-25,27,39H,4-8,11-18,20,33H2/t24?,25?,27-/m1/s1.

What are the key properties of 3-[[1-[(3R)-3-amino-3-phenylpropanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(3-cyclopentylcyclohexyl)thieno[3,4-d]pyrimidin-4-one?

3-[[1-[(3R)-3-amino-3-phenylpropanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(3-cyclopentylcyclohexyl)thieno[3,4-d]pyrimidin-4-one has a molecular weight of 562.78 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[(3R)-3-amino-3-phenylpropanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(3-cyclopentylcyclohexyl)thieno[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 166554901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).