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

C27H38N4O2 — CID 165121209

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

(3S)-3-[methyl-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]methyl]amino]-3-phenylpropanoic acid (PubChem CID 165121209) has the molecular formula C27H38N4O2 and a molecular weight of 450.63 g/mol. Its IUPAC name is (3S)-3-[methyl-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]methyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[methyl-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]methyl]amino]-3-phenylpropanoic acid
• PubChem CID: 165121209
• Molecular Formula: C27H38N4O2
• Molecular Weight: 450.63 g/mol
• Exact Mass: 450.30
• IUPAC Name: (3S)-3-[methyl-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]methyl]amino]-3-phenylpropanoic acid
• SMILES: CN(C[C@@H]1CCCN(CCCc2ccc3c(n2)NCCC3)C1)[C@@H](CC(=O)O)c1ccccc1
• InChI: InChI=1S/C27H38N4O2/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)/t21-,25-/m0/s1
• InChIKey: CTXFJJRZHAKYRS-OFVILXPXSA-N
• XLogP: 4.23
• TPSA: 68.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.63
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3S)-3-[methyl-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]methyl]amino]-3-phenylpropanoic acid (CID 165121209) is (3S)-3-[methyl-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]methyl]amino]-3-phenylpropanoic acid.

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

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

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

The InChIKey is CTXFJJRZHAKYRS-OFVILXPXSA-N. The full InChI is InChI=1S/C27H38N4O2/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)/t21-,25-/m0/s1.

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

(3S)-3-[methyl-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]methyl]amino]-3-phenylpropanoic acid has a molecular weight of 450.63 g/mol, XLogP of 4.23, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[methyl-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]methyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 165121209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).