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

C21H26N4O2 — CID 92595620

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

3-(4-methoxyphenyl)-1-[(2S)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 92595620) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-[(2S)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(4-methoxyphenyl)-1-[(2S)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one
• PubChem CID: 92595620
• Molecular Formula: C21H26N4O2
• Molecular Weight: 366.47 g/mol
• Exact Mass: 366.21
• IUPAC Name: 3-(4-methoxyphenyl)-1-[(2S)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one
• SMILES: COc1ccc(CCC(=O)N2CCC[C@H]2c2ncc3c(n2)CCNC3)cc1
• InChI: InChI=1S/C21H26N4O2/c1-27-17-7-4-15(5-8-17)6-9-20(26)25-12-2-3-19(25)21-23-14-16-13-22-11-10-18(16)24-21/h4-5,7-8,14,19,22H,2-3,6,9-13H2,1H3/t19-/m0/s1
• InChIKey: IAKFHEKVKWUSNS-IBGZPJMESA-N
• XLogP: 2.43
• 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	2.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-(4-methoxyphenyl)-1-[(2S)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one (CID 92595620) is 3-(4-methoxyphenyl)-1-[(2S)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one.

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

The canonical SMILES for 3-(4-methoxyphenyl)-1-[(2S)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one is COc1ccc(CCC(=O)N2CCC[C@H]2c2ncc3c(n2)CCNC3)cc1.

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

The InChIKey is IAKFHEKVKWUSNS-IBGZPJMESA-N. The full InChI is InChI=1S/C21H26N4O2/c1-27-17-7-4-15(5-8-17)6-9-20(26)25-12-2-3-19(25)21-23-14-16-13-22-11-10-18(16)24-21/h4-5,7-8,14,19,22H,2-3,6,9-13H2,1H3/t19-/m0/s1.

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

3-(4-methoxyphenyl)-1-[(2S)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 366.47 g/mol, XLogP of 2.43, 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-[(2S)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 92595620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).