1-[2-[(3S)-1-acetylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenoxyethanone

C21H24N4O3 — CID 92548920

About 1-[2-[(3S)-1-acetylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenoxyethanone

1-[2-[(3S)-1-acetylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenoxyethanone (PubChem CID 92548920) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 1-[2-[(3S)-1-acetylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenoxyethanone.

Molecular Properties

• Compound Name: 1-[2-[(3S)-1-acetylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenoxyethanone
• PubChem CID: 92548920
• Molecular Formula: C21H24N4O3
• Molecular Weight: 380.45 g/mol
• Exact Mass: 380.18
• IUPAC Name: 1-[2-[(3S)-1-acetylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenoxyethanone
• SMILES: CC(=O)N1CC[C@H](c2ncc3c(n2)CCN(C(=O)COc2ccccc2)C3)C1
• InChI: InChI=1S/C21H24N4O3/c1-15(26)24-9-7-16(12-24)21-22-11-17-13-25(10-8-19(17)23-21)20(27)14-28-18-5-3-2-4-6-18/h2-6,11,16H,7-10,12-14H2,1H3/t16-/m0/s1
• InChIKey: RXZIAIGWRFWADI-INIZCTEOSA-N
• XLogP: 1.78
• TPSA: 75.63 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.45
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[2-[(3S)-1-acetylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenoxyethanone (CID 92548920) is 1-[2-[(3S)-1-acetylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenoxyethanone.

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

The canonical SMILES for 1-[2-[(3S)-1-acetylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenoxyethanone is CC(=O)N1CC[C@H](c2ncc3c(n2)CCN(C(=O)COc2ccccc2)C3)C1.

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

The InChIKey is RXZIAIGWRFWADI-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-15(26)24-9-7-16(12-24)21-22-11-17-13-25(10-8-19(17)23-21)20(27)14-28-18-5-3-2-4-6-18/h2-6,11,16H,7-10,12-14H2,1H3/t16-/m0/s1.

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

1-[2-[(3S)-1-acetylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenoxyethanone has a molecular weight of 380.45 g/mol, XLogP of 1.78, 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-acetylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenoxyethanone is sourced from PubChem (CID 92548920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).