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

C22H26N4O3 — CID 92549786

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

1-[(3S)-3-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone (PubChem CID 92549786) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 1-[(3S)-3-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone.

Molecular Properties

• Compound Name: 1-[(3S)-3-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
• PubChem CID: 92549786
• Molecular Formula: C22H26N4O3
• Molecular Weight: 394.48 g/mol
• Exact Mass: 394.20
• IUPAC Name: 1-[(3S)-3-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
• SMILES: COc1cccc(CC(=O)N2CC[C@H](c3ncc4c(n3)CCN(C(C)=O)C4)C2)c1
• InChI: InChI=1S/C22H26N4O3/c1-15(27)25-9-7-20-18(14-25)12-23-22(24-20)17-6-8-26(13-17)21(28)11-16-4-3-5-19(10-16)29-2/h3-5,10,12,17H,6-9,11,13-14H2,1-2H3/t17-/m0/s1
• InChIKey: ZHHAINUYMICAOT-KRWDZBQOSA-N
• XLogP: 1.95
• TPSA: 75.63 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.48
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(3S)-3-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone (CID 92549786) is 1-[(3S)-3-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone.

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

The canonical SMILES for 1-[(3S)-3-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone is COc1cccc(CC(=O)N2CC[C@H](c3ncc4c(n3)CCN(C(C)=O)C4)C2)c1.

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

The InChIKey is ZHHAINUYMICAOT-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-15(27)25-9-7-20-18(14-25)12-23-22(24-20)17-6-8-26(13-17)21(28)11-16-4-3-5-19(10-16)29-2/h3-5,10,12,17H,6-9,11,13-14H2,1-2H3/t17-/m0/s1.

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

1-[(3S)-3-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone has a molecular weight of 394.48 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone is sourced from PubChem (CID 92549786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).