3-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-7-(2,3-dihydro-1H-inden-5-yl)thieno[3,4-d]pyrimidin-4-one

C33H35N3O3S — CID 175138192

About 3-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-7-(2,3-dihydro-1H-inden-5-yl)thieno[3,4-d]pyrimidin-4-one

3-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-7-(2,3-dihydro-1H-inden-5-yl)thieno[3,4-d]pyrimidin-4-one (PubChem CID 175138192) has the molecular formula C33H35N3O3S and a molecular weight of 553.73 g/mol. Its IUPAC name is 3-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-7-(2,3-dihydro-1H-inden-5-yl)thieno[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-7-(2,3-dihydro-1H-inden-5-yl)thieno[3,4-d]pyrimidin-4-one
• PubChem CID: 175138192
• Molecular Formula: C33H35N3O3S
• Molecular Weight: 553.73 g/mol
• Exact Mass: 553.24
• IUPAC Name: 3-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-7-(2,3-dihydro-1H-inden-5-yl)thieno[3,4-d]pyrimidin-4-one
• SMILES: O=C(CC(c1ccccc1)C1CC1)N1CCC(O)(Cn2cnc3c(-c4ccc5c(c4)CCC5)scc3c2=O)CC1
• InChI: InChI=1S/C33H35N3O3S/c37-29(18-27(24-10-11-24)23-5-2-1-3-6-23)35-15-13-33(39,14-16-35)20-36-21-34-30-28(32(36)38)19-40-31(30)26-12-9-22-7-4-8-25(22)17-26/h1-3,5-6,9,12,17,19,21,24,27,39H,4,7-8,10-11,13-16,18,20H2
• InChIKey: UKWFYJKZZIGLME-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 75.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.73
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-7-(2,3-dihydro-1H-inden-5-yl)thieno[3,4-d]pyrimidin-4-one?

The IUPAC name of 3-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-7-(2,3-dihydro-1H-inden-5-yl)thieno[3,4-d]pyrimidin-4-one (CID 175138192) is 3-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-7-(2,3-dihydro-1H-inden-5-yl)thieno[3,4-d]pyrimidin-4-one.

What is the SMILES notation for 3-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-7-(2,3-dihydro-1H-inden-5-yl)thieno[3,4-d]pyrimidin-4-one?

The canonical SMILES for 3-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-7-(2,3-dihydro-1H-inden-5-yl)thieno[3,4-d]pyrimidin-4-one is O=C(CC(c1ccccc1)C1CC1)N1CCC(O)(Cn2cnc3c(-c4ccc5c(c4)CCC5)scc3c2=O)CC1.

What is the InChIKey of 3-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-7-(2,3-dihydro-1H-inden-5-yl)thieno[3,4-d]pyrimidin-4-one?

The InChIKey is UKWFYJKZZIGLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O3S/c37-29(18-27(24-10-11-24)23-5-2-1-3-6-23)35-15-13-33(39,14-16-35)20-36-21-34-30-28(32(36)38)19-40-31(30)26-12-9-22-7-4-8-25(22)17-26/h1-3,5-6,9,12,17,19,21,24,27,39H,4,7-8,10-11,13-16,18,20H2.

What are the key properties of 3-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-7-(2,3-dihydro-1H-inden-5-yl)thieno[3,4-d]pyrimidin-4-one?

3-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-7-(2,3-dihydro-1H-inden-5-yl)thieno[3,4-d]pyrimidin-4-one has a molecular weight of 553.73 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-7-(2,3-dihydro-1H-inden-5-yl)thieno[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 175138192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).