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

C21H26N4O2 — CID 92601648

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

3-(2-methoxyphenyl)-1-[2-[(3S)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one (PubChem CID 92601648) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-1-[2-[(3S)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(2-methoxyphenyl)-1-[2-[(3S)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
• PubChem CID: 92601648
• Molecular Formula: C21H26N4O2
• Molecular Weight: 366.47 g/mol
• Exact Mass: 366.21
• IUPAC Name: 3-(2-methoxyphenyl)-1-[2-[(3S)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
• SMILES: COc1ccccc1CCC(=O)N1CCc2nc([C@H]3CCNC3)ncc2C1
• InChI: InChI=1S/C21H26N4O2/c1-27-19-5-3-2-4-15(19)6-7-20(26)25-11-9-18-17(14-25)13-23-21(24-18)16-8-10-22-12-16/h2-5,13,16,22H,6-12,14H2,1H3/t16-/m0/s1
• InChIKey: JWDYHZCUGRLSEU-INIZCTEOSA-N
• XLogP: 2.08
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.47
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-(2-methoxyphenyl)-1-[2-[(3S)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one (CID 92601648) is 3-(2-methoxyphenyl)-1-[2-[(3S)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one.

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

The canonical SMILES for 3-(2-methoxyphenyl)-1-[2-[(3S)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one is COc1ccccc1CCC(=O)N1CCc2nc([C@H]3CCNC3)ncc2C1.

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

The InChIKey is JWDYHZCUGRLSEU-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-27-19-5-3-2-4-15(19)6-7-20(26)25-11-9-18-17(14-25)13-23-21(24-18)16-8-10-22-12-16/h2-5,13,16,22H,6-12,14H2,1H3/t16-/m0/s1.

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

3-(2-methoxyphenyl)-1-[2-[(3S)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one has a molecular weight of 366.47 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-methoxyphenyl)-1-[2-[(3S)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one is sourced from PubChem (CID 92601648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).