1-[2-[(3S)-1-(5-propylthiophene-3-carbonyl)pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone

C21H26N4O2S — CID 92590275

About 1-[2-[(3S)-1-(5-propylthiophene-3-carbonyl)pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone

1-[2-[(3S)-1-(5-propylthiophene-3-carbonyl)pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone (PubChem CID 92590275) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is 1-[2-[(3S)-1-(5-propylthiophene-3-carbonyl)pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[(3S)-1-(5-propylthiophene-3-carbonyl)pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
• PubChem CID: 92590275
• Molecular Formula: C21H26N4O2S
• Molecular Weight: 398.53 g/mol
• Exact Mass: 398.18
• IUPAC Name: 1-[2-[(3S)-1-(5-propylthiophene-3-carbonyl)pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
• SMILES: CCCc1cc(C(=O)N2CC[C@H](c3ncc4c(n3)CCN(C(C)=O)C4)C2)cs1
• InChI: InChI=1S/C21H26N4O2S/c1-3-4-18-9-16(13-28-18)21(27)25-7-5-15(11-25)20-22-10-17-12-24(14(2)26)8-6-19(17)23-20/h9-10,13,15H,3-8,11-12H2,1-2H3/t15-/m0/s1
• InChIKey: PQLVKDZIJZVDFS-HNNXBMFYSA-N
• XLogP: 3.02
• TPSA: 66.40 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.53
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S)-1-(5-propylthiophene-3-carbonyl)pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?

The IUPAC name of 1-[2-[(3S)-1-(5-propylthiophene-3-carbonyl)pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone (CID 92590275) is 1-[2-[(3S)-1-(5-propylthiophene-3-carbonyl)pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone.

What is the SMILES notation for 1-[2-[(3S)-1-(5-propylthiophene-3-carbonyl)pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?

The canonical SMILES for 1-[2-[(3S)-1-(5-propylthiophene-3-carbonyl)pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone is CCCc1cc(C(=O)N2CC[C@H](c3ncc4c(n3)CCN(C(C)=O)C4)C2)cs1.

What is the InChIKey of 1-[2-[(3S)-1-(5-propylthiophene-3-carbonyl)pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?

The InChIKey is PQLVKDZIJZVDFS-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-3-4-18-9-16(13-28-18)21(27)25-7-5-15(11-25)20-22-10-17-12-24(14(2)26)8-6-19(17)23-20/h9-10,13,15H,3-8,11-12H2,1-2H3/t15-/m0/s1.

What are the key properties of 1-[2-[(3S)-1-(5-propylthiophene-3-carbonyl)pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?

1-[2-[(3S)-1-(5-propylthiophene-3-carbonyl)pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone has a molecular weight of 398.53 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3S)-1-(5-propylthiophene-3-carbonyl)pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 92590275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).