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

C33H34ClN3O3S — CID 175143299

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

7-(7-chloro-2,3-dihydro-1H-inden-5-yl)-3-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one (PubChem CID 175143299) has the molecular formula C33H34ClN3O3S and a molecular weight of 588.17 g/mol. Its IUPAC name is 7-(7-chloro-2,3-dihydro-1H-inden-5-yl)-3-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-(7-chloro-2,3-dihydro-1H-inden-5-yl)-3-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one
• PubChem CID: 175143299
• Molecular Formula: C33H34ClN3O3S
• Molecular Weight: 588.17 g/mol
• Exact Mass: 587.20
• IUPAC Name: 7-(7-chloro-2,3-dihydro-1H-inden-5-yl)-3-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one
• SMILES: O=C(CC(c1ccccc1)C1CC1)N1CCC(O)(Cn2cnc3c(-c4cc(Cl)c5c(c4)CCC5)scc3c2=O)CC1
• InChI: InChI=1S/C33H34ClN3O3S/c34-28-16-24(15-23-7-4-8-25(23)28)31-30-27(18-41-31)32(39)37(20-35-30)19-33(40)11-13-36(14-12-33)29(38)17-26(22-9-10-22)21-5-2-1-3-6-21/h1-3,5-6,15-16,18,20,22,26,40H,4,7-14,17,19H2
• InChIKey: RULZXNGDEIJCTD-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 75.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.17
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 7-(7-chloro-2,3-dihydro-1H-inden-5-yl)-3-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one (CID 175143299) is 7-(7-chloro-2,3-dihydro-1H-inden-5-yl)-3-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one.

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

The canonical SMILES for 7-(7-chloro-2,3-dihydro-1H-inden-5-yl)-3-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one is O=C(CC(c1ccccc1)C1CC1)N1CCC(O)(Cn2cnc3c(-c4cc(Cl)c5c(c4)CCC5)scc3c2=O)CC1.

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

The InChIKey is RULZXNGDEIJCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClN3O3S/c34-28-16-24(15-23-7-4-8-25(23)28)31-30-27(18-41-31)32(39)37(20-35-30)19-33(40)11-13-36(14-12-33)29(38)17-26(22-9-10-22)21-5-2-1-3-6-21/h1-3,5-6,15-16,18,20,22,26,40H,4,7-14,17,19H2.

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

7-(7-chloro-2,3-dihydro-1H-inden-5-yl)-3-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one has a molecular weight of 588.17 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(7-chloro-2,3-dihydro-1H-inden-5-yl)-3-[[1-(3-cyclopropyl-3-phenylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 175143299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).