7-acetyl-2-[(3S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C22H26N4O3 — CID 136891595

About 7-acetyl-2-[(3S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-acetyl-2-[(3S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136891595) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 7-acetyl-2-[(3S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-acetyl-2-[(3S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 136891595
• Molecular Formula: C22H26N4O3
• Molecular Weight: 394.48 g/mol
• Exact Mass: 394.20
• IUPAC Name: 7-acetyl-2-[(3S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
• SMILES: CC(=O)N1CCc2c(nc([C@H]3CCN(C(=O)[C@H](C)c4ccccc4)C3)[nH]c2=O)C1
• InChI: InChI=1S/C22H26N4O3/c1-14(16-6-4-3-5-7-16)22(29)26-10-8-17(12-26)20-23-19-13-25(15(2)27)11-9-18(19)21(28)24-20/h3-7,14,17H,8-13H2,1-2H3,(H,23,24,28)/t14-,17+/m1/s1
• InChIKey: QORMCIHKJLREAM-PBHICJAKSA-N
• XLogP: 1.79
• TPSA: 86.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.48
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-2-[(3S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

The IUPAC name of 7-acetyl-2-[(3S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136891595) is 7-acetyl-2-[(3S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

What is the SMILES notation for 7-acetyl-2-[(3S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

The canonical SMILES for 7-acetyl-2-[(3S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CC(=O)N1CCc2c(nc([C@H]3CCN(C(=O)[C@H](C)c4ccccc4)C3)[nH]c2=O)C1.

What is the InChIKey of 7-acetyl-2-[(3S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

The InChIKey is QORMCIHKJLREAM-PBHICJAKSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-14(16-6-4-3-5-7-16)22(29)26-10-8-17(12-26)20-23-19-13-25(15(2)27)11-9-18(19)21(28)24-20/h3-7,14,17H,8-13H2,1-2H3,(H,23,24,28)/t14-,17+/m1/s1.

What are the key properties of 7-acetyl-2-[(3S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

7-acetyl-2-[(3S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 394.48 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-acetyl-2-[(3S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136891595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).