3-[methyl-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]methyl]amino]-3-phenylpropanoic acid;hydrochloride

C27H39ClN4O2 — CID 175526436

About 3-[methyl-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]methyl]amino]-3-phenylpropanoic acid;hydrochloride

3-[methyl-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]methyl]amino]-3-phenylpropanoic acid;hydrochloride (PubChem CID 175526436) has the molecular formula C27H39ClN4O2 and a molecular weight of 487.09 g/mol. Its IUPAC name is 3-[methyl-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]methyl]amino]-3-phenylpropanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-[methyl-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]methyl]amino]-3-phenylpropanoic acid;hydrochloride
• PubChem CID: 175526436
• Molecular Formula: C27H39ClN4O2
• Molecular Weight: 487.09 g/mol
• Exact Mass: 486.28
• IUPAC Name: 3-[methyl-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]methyl]amino]-3-phenylpropanoic acid;hydrochloride
• SMILES: CN(CC1CCCN(CCCc2ccc3c(n2)NCCC3)C1)C(CC(=O)O)c1ccccc1.Cl
• InChI: InChI=1S/C27H38N4O2.ClH/c1-30(25(18-26(32)33)22-9-3-2-4-10-22)19-21-8-6-16-31(20-21)17-7-12-24-14-13-23-11-5-15-28-27(23)29-24;/h2-4,9-10,13-14,21,25H,5-8,11-12,15-20H2,1H3,(H,28,29)(H,32,33);1H
• InChIKey: HYWCOFLHADFBSS-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 68.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.09
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]methyl]amino]-3-phenylpropanoic acid;hydrochloride?

The IUPAC name of 3-[methyl-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]methyl]amino]-3-phenylpropanoic acid;hydrochloride (CID 175526436) is 3-[methyl-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]methyl]amino]-3-phenylpropanoic acid;hydrochloride.

What is the SMILES notation for 3-[methyl-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]methyl]amino]-3-phenylpropanoic acid;hydrochloride?

The canonical SMILES for 3-[methyl-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]methyl]amino]-3-phenylpropanoic acid;hydrochloride is CN(CC1CCCN(CCCc2ccc3c(n2)NCCC3)C1)C(CC(=O)O)c1ccccc1.Cl.

What is the InChIKey of 3-[methyl-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]methyl]amino]-3-phenylpropanoic acid;hydrochloride?

The InChIKey is HYWCOFLHADFBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O2.ClH/c1-30(25(18-26(32)33)22-9-3-2-4-10-22)19-21-8-6-16-31(20-21)17-7-12-24-14-13-23-11-5-15-28-27(23)29-24;/h2-4,9-10,13-14,21,25H,5-8,11-12,15-20H2,1H3,(H,28,29)(H,32,33);1H.

What are the key properties of 3-[methyl-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]methyl]amino]-3-phenylpropanoic acid;hydrochloride?

3-[methyl-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]methyl]amino]-3-phenylpropanoic acid;hydrochloride has a molecular weight of 487.09 g/mol, XLogP of 4.65, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[methyl-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]methyl]amino]-3-phenylpropanoic acid;hydrochloride is sourced from PubChem (CID 175526436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).