1-[(3R)-3-[6-[(4-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone

C22H28N4O2 — CID 92549101

About 1-[(3R)-3-[6-[(4-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone

1-[(3R)-3-[6-[(4-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone (PubChem CID 92549101) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 1-[(3R)-3-[6-[(4-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3R)-3-[6-[(4-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone
• PubChem CID: 92549101
• Molecular Formula: C22H28N4O2
• Molecular Weight: 380.49 g/mol
• Exact Mass: 380.22
• IUPAC Name: 1-[(3R)-3-[6-[(4-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone
• SMILES: COc1ccc(CN2CCc3nc([C@@H]4CCCN(C(C)=O)C4)ncc3C2)cc1
• InChI: InChI=1S/C22H28N4O2/c1-16(27)26-10-3-4-18(15-26)22-23-12-19-14-25(11-9-21(19)24-22)13-17-5-7-20(28-2)8-6-17/h5-8,12,18H,3-4,9-11,13-15H2,1-2H3/t18-/m1/s1
• InChIKey: UXUFQUGUYHKEJD-GOSISDBHSA-N
• XLogP: 2.77
• TPSA: 58.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.49
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(3R)-3-[6-[(4-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone (CID 92549101) is 1-[(3R)-3-[6-[(4-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone.

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

The canonical SMILES for 1-[(3R)-3-[6-[(4-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone is COc1ccc(CN2CCc3nc([C@@H]4CCCN(C(C)=O)C4)ncc3C2)cc1.

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

The InChIKey is UXUFQUGUYHKEJD-GOSISDBHSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-16(27)26-10-3-4-18(15-26)22-23-12-19-14-25(11-9-21(19)24-22)13-17-5-7-20(28-2)8-6-17/h5-8,12,18H,3-4,9-11,13-15H2,1-2H3/t18-/m1/s1.

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

1-[(3R)-3-[6-[(4-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone has a molecular weight of 380.49 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[6-[(4-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 92549101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).