3-phenyl-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid;hydrochloride

C26H33ClN4O4 — CID 174204945

About 3-phenyl-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid;hydrochloride

3-phenyl-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid;hydrochloride (PubChem CID 174204945) has the molecular formula C26H33ClN4O4 and a molecular weight of 501.03 g/mol. Its IUPAC name is 3-phenyl-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-phenyl-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid;hydrochloride
• PubChem CID: 174204945
• Molecular Formula: C26H33ClN4O4
• Molecular Weight: 501.03 g/mol
• Exact Mass: 500.22
• IUPAC Name: 3-phenyl-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid;hydrochloride
• SMILES: Cl.O=C(O)CC(NC(=O)C1CCCN(C(=O)CCc2ccc3c(n2)NCCC3)C1)c1ccccc1
• InChI: InChI=1S/C26H32N4O4.ClH/c31-23(13-12-21-11-10-19-8-4-14-27-25(19)28-21)30-15-5-9-20(17-30)26(34)29-22(16-24(32)33)18-6-2-1-3-7-18;/h1-3,6-7,10-11,20,22H,4-5,8-9,12-17H2,(H,27,28)(H,29,34)(H,32,33);1H
• InChIKey: TXNRXJKSCSLGDE-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 111.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.03
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-phenyl-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid;hydrochloride (CID 174204945) is 3-phenyl-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid;hydrochloride.

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

The canonical SMILES for 3-phenyl-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid;hydrochloride is Cl.O=C(O)CC(NC(=O)C1CCCN(C(=O)CCc2ccc3c(n2)NCCC3)C1)c1ccccc1.

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

The InChIKey is TXNRXJKSCSLGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4.ClH/c31-23(13-12-21-11-10-19-8-4-14-27-25(19)28-21)30-15-5-9-20(17-30)26(34)29-22(16-24(32)33)18-6-2-1-3-7-18;/h1-3,6-7,10-11,20,22H,4-5,8-9,12-17H2,(H,27,28)(H,29,34)(H,32,33);1H.

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

3-phenyl-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid;hydrochloride has a molecular weight of 501.03 g/mol, XLogP of 3.36, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-phenyl-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid;hydrochloride is sourced from PubChem (CID 174204945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).