3-(4-methoxyphenyl)-1-[2-[(2S)-piperidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one

C22H28N4O2 — CID 92595625

About 3-(4-methoxyphenyl)-1-[2-[(2S)-piperidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one

3-(4-methoxyphenyl)-1-[2-[(2S)-piperidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one (PubChem CID 92595625) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-[2-[(2S)-piperidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(4-methoxyphenyl)-1-[2-[(2S)-piperidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
• PubChem CID: 92595625
• Molecular Formula: C22H28N4O2
• Molecular Weight: 380.49 g/mol
• Exact Mass: 380.22
• IUPAC Name: 3-(4-methoxyphenyl)-1-[2-[(2S)-piperidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
• SMILES: COc1ccc(CCC(=O)N2CCc3nc([C@@H]4CCCCN4)ncc3C2)cc1
• InChI: InChI=1S/C22H28N4O2/c1-28-18-8-5-16(6-9-18)7-10-21(27)26-13-11-19-17(15-26)14-24-22(25-19)20-4-2-3-12-23-20/h5-6,8-9,14,20,23H,2-4,7,10-13,15H2,1H3/t20-/m0/s1
• InChIKey: XXKHXARKRLPAQA-FQEVSTJZSA-N
• XLogP: 2.82
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.49
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-(4-methoxyphenyl)-1-[2-[(2S)-piperidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one (CID 92595625) is 3-(4-methoxyphenyl)-1-[2-[(2S)-piperidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one.

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

The canonical SMILES for 3-(4-methoxyphenyl)-1-[2-[(2S)-piperidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one is COc1ccc(CCC(=O)N2CCc3nc([C@@H]4CCCCN4)ncc3C2)cc1.

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

The InChIKey is XXKHXARKRLPAQA-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-28-18-8-5-16(6-9-18)7-10-21(27)26-13-11-19-17(15-26)14-24-22(25-19)20-4-2-3-12-23-20/h5-6,8-9,14,20,23H,2-4,7,10-13,15H2,1H3/t20-/m0/s1.

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

3-(4-methoxyphenyl)-1-[2-[(2S)-piperidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one has a molecular weight of 380.49 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methoxyphenyl)-1-[2-[(2S)-piperidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one is sourced from PubChem (CID 92595625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).