3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid;hydrochloride

C28H37ClN4O4 — CID 165121362

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

3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid;hydrochloride (PubChem CID 165121362) has the molecular formula C28H37ClN4O4 and a molecular weight of 529.08 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid;hydrochloride
• PubChem CID: 165121362
• Molecular Formula: C28H37ClN4O4
• Molecular Weight: 529.08 g/mol
• Exact Mass: 528.25
• IUPAC Name: 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid;hydrochloride
• SMILES: Cl.O=C(O)CC(NC(=O)[C@@H]1CCCN(CCCc2ccc3c(n2)NCCC3)C1)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C28H36N4O4.ClH/c33-26(34)17-24(20-8-10-25-21(16-20)11-15-36-25)31-28(35)22-5-2-13-32(18-22)14-3-6-23-9-7-19-4-1-12-29-27(19)30-23;/h7-10,16,22,24H,1-6,11-15,17-18H2,(H,29,30)(H,31,35)(H,33,34);1H/t22-,24?;/m1./s1
• InChIKey: KGIZDPFSNOSNGB-DXIFWZJUSA-N
• XLogP: 3.77
• TPSA: 103.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.08
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid;hydrochloride (CID 165121362) is 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid;hydrochloride.

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

The canonical SMILES for 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid;hydrochloride is Cl.O=C(O)CC(NC(=O)[C@@H]1CCCN(CCCc2ccc3c(n2)NCCC3)C1)c1ccc2c(c1)CCO2.

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

The InChIKey is KGIZDPFSNOSNGB-DXIFWZJUSA-N. The full InChI is InChI=1S/C28H36N4O4.ClH/c33-26(34)17-24(20-8-10-25-21(16-20)11-15-36-25)31-28(35)22-5-2-13-32(18-22)14-3-6-23-9-7-19-4-1-12-29-27(19)30-23;/h7-10,16,22,24H,1-6,11-15,17-18H2,(H,29,30)(H,31,35)(H,33,34);1H/t22-,24?;/m1./s1.

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

3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid;hydrochloride has a molecular weight of 529.08 g/mol, XLogP of 3.77, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid;hydrochloride is sourced from PubChem (CID 165121362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).