5-[4-[3-[1-carboxy-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yloxymethyl)pyrrolidin-1-yl]propan-2-yl]-5-(3,5-dimethylpyrazol-1-yl)phenyl]piperazin-1-yl]-5-oxopentanoic acid

C37H49N7O6 — CID 171807456

About 5-[4-[3-[1-carboxy-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yloxymethyl)pyrrolidin-1-yl]propan-2-yl]-5-(3,5-dimethylpyrazol-1-yl)phenyl]piperazin-1-yl]-5-oxopentanoic acid

5-[4-[3-[1-carboxy-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yloxymethyl)pyrrolidin-1-yl]propan-2-yl]-5-(3,5-dimethylpyrazol-1-yl)phenyl]piperazin-1-yl]-5-oxopentanoic acid (PubChem CID 171807456) has the molecular formula C37H49N7O6 and a molecular weight of 687.84 g/mol. Its IUPAC name is 5-[4-[3-[1-carboxy-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yloxymethyl)pyrrolidin-1-yl]propan-2-yl]-5-(3,5-dimethylpyrazol-1-yl)phenyl]piperazin-1-yl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[4-[3-[1-carboxy-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yloxymethyl)pyrrolidin-1-yl]propan-2-yl]-5-(3,5-dimethylpyrazol-1-yl)phenyl]piperazin-1-yl]-5-oxopentanoic acid
• PubChem CID: 171807456
• Molecular Formula: C37H49N7O6
• Molecular Weight: 687.84 g/mol
• Exact Mass: 687.37
• IUPAC Name: 5-[4-[3-[1-carboxy-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yloxymethyl)pyrrolidin-1-yl]propan-2-yl]-5-(3,5-dimethylpyrazol-1-yl)phenyl]piperazin-1-yl]-5-oxopentanoic acid
• SMILES: Cc1cc(C)n(-c2cc(C(CC(=O)O)CN3CCC(COc4ccc5c(n4)NCCC5)C3)cc(N3CCN(C(=O)CCCC(=O)O)CC3)c2)n1
• InChI: InChI=1S/C37H49N7O6/c1-25-17-26(2)44(40-25)32-19-29(18-31(21-32)42-13-15-43(16-14-42)34(45)6-3-7-35(46)47)30(20-36(48)49)23-41-12-10-27(22-41)24-50-33-9-8-28-5-4-11-38-37(28)39-33/h8-9,17-19,21,27,30H,3-7,10-16,20,22-24H2,1-2H3,(H,38,39)(H,46,47)(H,48,49)
• InChIKey: LKCYUVBWGBXIFR-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 153.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.84
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-[1-carboxy-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yloxymethyl)pyrrolidin-1-yl]propan-2-yl]-5-(3,5-dimethylpyrazol-1-yl)phenyl]piperazin-1-yl]-5-oxopentanoic acid?

The IUPAC name of 5-[4-[3-[1-carboxy-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yloxymethyl)pyrrolidin-1-yl]propan-2-yl]-5-(3,5-dimethylpyrazol-1-yl)phenyl]piperazin-1-yl]-5-oxopentanoic acid (CID 171807456) is 5-[4-[3-[1-carboxy-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yloxymethyl)pyrrolidin-1-yl]propan-2-yl]-5-(3,5-dimethylpyrazol-1-yl)phenyl]piperazin-1-yl]-5-oxopentanoic acid.

What is the SMILES notation for 5-[4-[3-[1-carboxy-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yloxymethyl)pyrrolidin-1-yl]propan-2-yl]-5-(3,5-dimethylpyrazol-1-yl)phenyl]piperazin-1-yl]-5-oxopentanoic acid?

The canonical SMILES for 5-[4-[3-[1-carboxy-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yloxymethyl)pyrrolidin-1-yl]propan-2-yl]-5-(3,5-dimethylpyrazol-1-yl)phenyl]piperazin-1-yl]-5-oxopentanoic acid is Cc1cc(C)n(-c2cc(C(CC(=O)O)CN3CCC(COc4ccc5c(n4)NCCC5)C3)cc(N3CCN(C(=O)CCCC(=O)O)CC3)c2)n1.

What is the InChIKey of 5-[4-[3-[1-carboxy-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yloxymethyl)pyrrolidin-1-yl]propan-2-yl]-5-(3,5-dimethylpyrazol-1-yl)phenyl]piperazin-1-yl]-5-oxopentanoic acid?

The InChIKey is LKCYUVBWGBXIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N7O6/c1-25-17-26(2)44(40-25)32-19-29(18-31(21-32)42-13-15-43(16-14-42)34(45)6-3-7-35(46)47)30(20-36(48)49)23-41-12-10-27(22-41)24-50-33-9-8-28-5-4-11-38-37(28)39-33/h8-9,17-19,21,27,30H,3-7,10-16,20,22-24H2,1-2H3,(H,38,39)(H,46,47)(H,48,49).

What are the key properties of 5-[4-[3-[1-carboxy-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yloxymethyl)pyrrolidin-1-yl]propan-2-yl]-5-(3,5-dimethylpyrazol-1-yl)phenyl]piperazin-1-yl]-5-oxopentanoic acid?

5-[4-[3-[1-carboxy-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yloxymethyl)pyrrolidin-1-yl]propan-2-yl]-5-(3,5-dimethylpyrazol-1-yl)phenyl]piperazin-1-yl]-5-oxopentanoic acid has a molecular weight of 687.84 g/mol, XLogP of 4.10, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[3-[1-carboxy-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yloxymethyl)pyrrolidin-1-yl]propan-2-yl]-5-(3,5-dimethylpyrazol-1-yl)phenyl]piperazin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 171807456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).