3,4-dimethoxy-N-[(2R)-1-oxo-1-[4-[2-(pyridin-3-ylcarbamoyl)phenyl]piperazin-1-yl]propan-2-yl]benzamide

C28H31N5O5 — CID 59548832

About 3,4-dimethoxy-N-[(2R)-1-oxo-1-[4-[2-(pyridin-3-ylcarbamoyl)phenyl]piperazin-1-yl]propan-2-yl]benzamide

3,4-dimethoxy-N-[(2R)-1-oxo-1-[4-[2-(pyridin-3-ylcarbamoyl)phenyl]piperazin-1-yl]propan-2-yl]benzamide (PubChem CID 59548832) has the molecular formula C28H31N5O5 and a molecular weight of 517.59 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[(2R)-1-oxo-1-[4-[2-(pyridin-3-ylcarbamoyl)phenyl]piperazin-1-yl]propan-2-yl]benzamide.

Molecular Properties

• Compound Name: 3,4-dimethoxy-N-[(2R)-1-oxo-1-[4-[2-(pyridin-3-ylcarbamoyl)phenyl]piperazin-1-yl]propan-2-yl]benzamide
• PubChem CID: 59548832
• Molecular Formula: C28H31N5O5
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.23
• IUPAC Name: 3,4-dimethoxy-N-[(2R)-1-oxo-1-[4-[2-(pyridin-3-ylcarbamoyl)phenyl]piperazin-1-yl]propan-2-yl]benzamide
• SMILES: COc1ccc(C(=O)N[C@H](C)C(=O)N2CCN(c3ccccc3C(=O)Nc3cccnc3)CC2)cc1OC
• InChI: InChI=1S/C28H31N5O5/c1-19(30-26(34)20-10-11-24(37-2)25(17-20)38-3)28(36)33-15-13-32(14-16-33)23-9-5-4-8-22(23)27(35)31-21-7-6-12-29-18-21/h4-12,17-19H,13-16H2,1-3H3,(H,30,34)(H,31,35)/t19-/m1/s1
• InChIKey: HMZOJRFQSSMRDP-LJQANCHMSA-N
• XLogP: 2.82
• TPSA: 113.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[(2R)-1-oxo-1-[4-[2-(pyridin-3-ylcarbamoyl)phenyl]piperazin-1-yl]propan-2-yl]benzamide?

The IUPAC name of 3,4-dimethoxy-N-[(2R)-1-oxo-1-[4-[2-(pyridin-3-ylcarbamoyl)phenyl]piperazin-1-yl]propan-2-yl]benzamide (CID 59548832) is 3,4-dimethoxy-N-[(2R)-1-oxo-1-[4-[2-(pyridin-3-ylcarbamoyl)phenyl]piperazin-1-yl]propan-2-yl]benzamide.

What is the SMILES notation for 3,4-dimethoxy-N-[(2R)-1-oxo-1-[4-[2-(pyridin-3-ylcarbamoyl)phenyl]piperazin-1-yl]propan-2-yl]benzamide?

The canonical SMILES for 3,4-dimethoxy-N-[(2R)-1-oxo-1-[4-[2-(pyridin-3-ylcarbamoyl)phenyl]piperazin-1-yl]propan-2-yl]benzamide is COc1ccc(C(=O)N[C@H](C)C(=O)N2CCN(c3ccccc3C(=O)Nc3cccnc3)CC2)cc1OC.

What is the InChIKey of 3,4-dimethoxy-N-[(2R)-1-oxo-1-[4-[2-(pyridin-3-ylcarbamoyl)phenyl]piperazin-1-yl]propan-2-yl]benzamide?

The InChIKey is HMZOJRFQSSMRDP-LJQANCHMSA-N. The full InChI is InChI=1S/C28H31N5O5/c1-19(30-26(34)20-10-11-24(37-2)25(17-20)38-3)28(36)33-15-13-32(14-16-33)23-9-5-4-8-22(23)27(35)31-21-7-6-12-29-18-21/h4-12,17-19H,13-16H2,1-3H3,(H,30,34)(H,31,35)/t19-/m1/s1.

What are the key properties of 3,4-dimethoxy-N-[(2R)-1-oxo-1-[4-[2-(pyridin-3-ylcarbamoyl)phenyl]piperazin-1-yl]propan-2-yl]benzamide?

3,4-dimethoxy-N-[(2R)-1-oxo-1-[4-[2-(pyridin-3-ylcarbamoyl)phenyl]piperazin-1-yl]propan-2-yl]benzamide has a molecular weight of 517.59 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dimethoxy-N-[(2R)-1-oxo-1-[4-[2-(pyridin-3-ylcarbamoyl)phenyl]piperazin-1-yl]propan-2-yl]benzamide is sourced from PubChem (CID 59548832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).