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

C21H24N4O3 — CID 92549157

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

1-[(2S)-2-[6-(3-methoxybenzoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 92549157) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 1-[(2S)-2-[6-(3-methoxybenzoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2S)-2-[6-(3-methoxybenzoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
• PubChem CID: 92549157
• Molecular Formula: C21H24N4O3
• Molecular Weight: 380.45 g/mol
• Exact Mass: 380.18
• IUPAC Name: 1-[(2S)-2-[6-(3-methoxybenzoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
• SMILES: COc1cccc(C(=O)N2CCc3nc([C@@H]4CCCN4C(C)=O)ncc3C2)c1
• InChI: InChI=1S/C21H24N4O3/c1-14(26)25-9-4-7-19(25)20-22-12-16-13-24(10-8-18(16)23-20)21(27)15-5-3-6-17(11-15)28-2/h3,5-6,11-12,19H,4,7-10,13H2,1-2H3/t19-/m0/s1
• InChIKey: LLYYQNLUDACYOM-IBGZPJMESA-N
• XLogP: 2.37
• TPSA: 75.63 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.45
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(2S)-2-[6-(3-methoxybenzoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone (CID 92549157) is 1-[(2S)-2-[6-(3-methoxybenzoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone.

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

The canonical SMILES for 1-[(2S)-2-[6-(3-methoxybenzoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone is COc1cccc(C(=O)N2CCc3nc([C@@H]4CCCN4C(C)=O)ncc3C2)c1.

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

The InChIKey is LLYYQNLUDACYOM-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24N4O3/c1-14(26)25-9-4-7-19(25)20-22-12-16-13-24(10-8-18(16)23-20)21(27)15-5-3-6-17(11-15)28-2/h3,5-6,11-12,19H,4,7-10,13H2,1-2H3/t19-/m0/s1.

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

1-[(2S)-2-[6-(3-methoxybenzoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 380.45 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[6-(3-methoxybenzoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 92549157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).