3-[3-(3,5-dimethylpyrazol-1-yl)-5-[4-(5-oxopentanoyl)piperazin-1-yl]phenyl]-4-[3-[2-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid

C39H53N7O5 — CID 178050043

About 3-[3-(3,5-dimethylpyrazol-1-yl)-5-[4-(5-oxopentanoyl)piperazin-1-yl]phenyl]-4-[3-[2-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid

3-[3-(3,5-dimethylpyrazol-1-yl)-5-[4-(5-oxopentanoyl)piperazin-1-yl]phenyl]-4-[3-[2-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (PubChem CID 178050043) has the molecular formula C39H53N7O5 and a molecular weight of 699.90 g/mol. Its IUPAC name is 3-[3-(3,5-dimethylpyrazol-1-yl)-5-[4-(5-oxopentanoyl)piperazin-1-yl]phenyl]-4-[3-[2-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid.

Molecular Properties

• Compound Name: 3-[3-(3,5-dimethylpyrazol-1-yl)-5-[4-(5-oxopentanoyl)piperazin-1-yl]phenyl]-4-[3-[2-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
• PubChem CID: 178050043
• Molecular Formula: C39H53N7O5
• Molecular Weight: 699.90 g/mol
• Exact Mass: 699.41
• IUPAC Name: 3-[3-(3,5-dimethylpyrazol-1-yl)-5-[4-(5-oxopentanoyl)piperazin-1-yl]phenyl]-4-[3-[2-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
• SMILES: COc1cc(CCC2CCN(CC(CC(=O)O)c3cc(N4CCN(C(=O)CCCC=O)CC4)cc(-n4nc(C)cc4C)c3)C2)nc2c1CCCN2
• InChI: InChI=1S/C39H53N7O5/c1-27-19-28(2)46(42-27)34-21-30(20-33(24-34)44-14-16-45(17-15-44)37(48)8-4-5-18-47)31(22-38(49)50)26-43-13-11-29(25-43)9-10-32-23-36(51-3)35-7-6-12-40-39(35)41-32/h18-21,23-24,29,31H,4-17,22,25-26H2,1-3H3,(H,40,41)(H,49,50)
• InChIKey: RUWIDVKAAHGXBT-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 133.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	699.90
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,5-dimethylpyrazol-1-yl)-5-[4-(5-oxopentanoyl)piperazin-1-yl]phenyl]-4-[3-[2-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?

The IUPAC name of 3-[3-(3,5-dimethylpyrazol-1-yl)-5-[4-(5-oxopentanoyl)piperazin-1-yl]phenyl]-4-[3-[2-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (CID 178050043) is 3-[3-(3,5-dimethylpyrazol-1-yl)-5-[4-(5-oxopentanoyl)piperazin-1-yl]phenyl]-4-[3-[2-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid.

What is the SMILES notation for 3-[3-(3,5-dimethylpyrazol-1-yl)-5-[4-(5-oxopentanoyl)piperazin-1-yl]phenyl]-4-[3-[2-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?

The canonical SMILES for 3-[3-(3,5-dimethylpyrazol-1-yl)-5-[4-(5-oxopentanoyl)piperazin-1-yl]phenyl]-4-[3-[2-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid is COc1cc(CCC2CCN(CC(CC(=O)O)c3cc(N4CCN(C(=O)CCCC=O)CC4)cc(-n4nc(C)cc4C)c3)C2)nc2c1CCCN2.

What is the InChIKey of 3-[3-(3,5-dimethylpyrazol-1-yl)-5-[4-(5-oxopentanoyl)piperazin-1-yl]phenyl]-4-[3-[2-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?

The InChIKey is RUWIDVKAAHGXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H53N7O5/c1-27-19-28(2)46(42-27)34-21-30(20-33(24-34)44-14-16-45(17-15-44)37(48)8-4-5-18-47)31(22-38(49)50)26-43-13-11-29(25-43)9-10-32-23-36(51-3)35-7-6-12-40-39(35)41-32/h18-21,23-24,29,31H,4-17,22,25-26H2,1-3H3,(H,40,41)(H,49,50).

What are the key properties of 3-[3-(3,5-dimethylpyrazol-1-yl)-5-[4-(5-oxopentanoyl)piperazin-1-yl]phenyl]-4-[3-[2-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?

3-[3-(3,5-dimethylpyrazol-1-yl)-5-[4-(5-oxopentanoyl)piperazin-1-yl]phenyl]-4-[3-[2-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid has a molecular weight of 699.90 g/mol, XLogP of 4.78, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(3,5-dimethylpyrazol-1-yl)-5-[4-(5-oxopentanoyl)piperazin-1-yl]phenyl]-4-[3-[2-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 178050043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).