3-(5,6,7,8-tetrahydronaphthalen-1-yl)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid

C30H40N4O3 — CID 174207189

About 3-(5,6,7,8-tetrahydronaphthalen-1-yl)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid

3-(5,6,7,8-tetrahydronaphthalen-1-yl)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid (PubChem CID 174207189) has the molecular formula C30H40N4O3 and a molecular weight of 504.68 g/mol. Its IUPAC name is 3-(5,6,7,8-tetrahydronaphthalen-1-yl)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-(5,6,7,8-tetrahydronaphthalen-1-yl)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
• PubChem CID: 174207189
• Molecular Formula: C30H40N4O3
• Molecular Weight: 504.68 g/mol
• Exact Mass: 504.31
• IUPAC Name: 3-(5,6,7,8-tetrahydronaphthalen-1-yl)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
• SMILES: O=C(O)CC(NC(=O)C1CCCN(CCCc2ccc3c(n2)NCCC3)C1)c1cccc2c1CCCC2
• InChI: InChI=1S/C30H40N4O3/c35-28(36)19-27(26-13-3-8-21-7-1-2-12-25(21)26)33-30(37)23-10-5-17-34(20-23)18-6-11-24-15-14-22-9-4-16-31-29(22)32-24/h3,8,13-15,23,27H,1-2,4-7,9-12,16-20H2,(H,31,32)(H,33,37)(H,35,36)
• InChIKey: MAGMTVBEMUZYGK-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 94.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.68
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(5,6,7,8-tetrahydronaphthalen-1-yl)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid?

The IUPAC name of 3-(5,6,7,8-tetrahydronaphthalen-1-yl)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid (CID 174207189) is 3-(5,6,7,8-tetrahydronaphthalen-1-yl)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-(5,6,7,8-tetrahydronaphthalen-1-yl)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-(5,6,7,8-tetrahydronaphthalen-1-yl)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid is O=C(O)CC(NC(=O)C1CCCN(CCCc2ccc3c(n2)NCCC3)C1)c1cccc2c1CCCC2.

What is the InChIKey of 3-(5,6,7,8-tetrahydronaphthalen-1-yl)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid?

The InChIKey is MAGMTVBEMUZYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O3/c35-28(36)19-27(26-13-3-8-21-7-1-2-12-25(21)26)33-30(37)23-10-5-17-34(20-23)18-6-11-24-15-14-22-9-4-16-31-29(22)32-24/h3,8,13-15,23,27H,1-2,4-7,9-12,16-20H2,(H,31,32)(H,33,37)(H,35,36).

What are the key properties of 3-(5,6,7,8-tetrahydronaphthalen-1-yl)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid?

3-(5,6,7,8-tetrahydronaphthalen-1-yl)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 504.68 g/mol, XLogP of 4.30, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5,6,7,8-tetrahydronaphthalen-1-yl)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 174207189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).