3-[3-(1,4-dimethylpyrazol-5-yl)phenyl]-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid;hydrochloride

C31H41ClN6O3 — CID 175526482

About 3-[3-(1,4-dimethylpyrazol-5-yl)phenyl]-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid;hydrochloride

3-[3-(1,4-dimethylpyrazol-5-yl)phenyl]-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid;hydrochloride (PubChem CID 175526482) has the molecular formula C31H41ClN6O3 and a molecular weight of 581.16 g/mol. Its IUPAC name is 3-[3-(1,4-dimethylpyrazol-5-yl)phenyl]-3-[[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-[3-(1,4-dimethylpyrazol-5-yl)phenyl]-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid;hydrochloride
• PubChem CID: 175526482
• Molecular Formula: C31H41ClN6O3
• Molecular Weight: 581.16 g/mol
• Exact Mass: 580.29
• IUPAC Name: 3-[3-(1,4-dimethylpyrazol-5-yl)phenyl]-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid;hydrochloride
• SMILES: Cc1cnn(C)c1-c1cccc(C(CC(=O)O)NC(=O)C2CCCN(CCCc3ccc4c(n3)NCCC4)C2)c1.Cl
• InChI: InChI=1S/C31H40N6O3.ClH/c1-21-19-33-36(2)29(21)24-8-3-7-23(17-24)27(18-28(38)39)35-31(40)25-10-5-15-37(20-25)16-6-11-26-13-12-22-9-4-14-32-30(22)34-26;/h3,7-8,12-13,17,19,25,27H,4-6,9-11,14-16,18,20H2,1-2H3,(H,32,34)(H,35,40)(H,38,39);1H
• InChIKey: NQYKURNXLSVSOT-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 112.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.16
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,4-dimethylpyrazol-5-yl)phenyl]-3-[[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-[3-(1,4-dimethylpyrazol-5-yl)phenyl]-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid;hydrochloride (CID 175526482) is 3-[3-(1,4-dimethylpyrazol-5-yl)phenyl]-3-[[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-[3-(1,4-dimethylpyrazol-5-yl)phenyl]-3-[[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-[3-(1,4-dimethylpyrazol-5-yl)phenyl]-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid;hydrochloride is Cc1cnn(C)c1-c1cccc(C(CC(=O)O)NC(=O)C2CCCN(CCCc3ccc4c(n3)NCCC4)C2)c1.Cl.

What is the InChIKey of 3-[3-(1,4-dimethylpyrazol-5-yl)phenyl]-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid;hydrochloride?

The InChIKey is NQYKURNXLSVSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O3.ClH/c1-21-19-33-36(2)29(21)24-8-3-7-23(17-24)27(18-28(38)39)35-31(40)25-10-5-15-37(20-25)16-6-11-26-13-12-22-9-4-14-32-30(22)34-26;/h3,7-8,12-13,17,19,25,27H,4-6,9-11,14-16,18,20H2,1-2H3,(H,32,34)(H,35,40)(H,38,39);1H.

What are the key properties of 3-[3-(1,4-dimethylpyrazol-5-yl)phenyl]-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid;hydrochloride?

3-[3-(1,4-dimethylpyrazol-5-yl)phenyl]-3-[[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 581.16 g/mol, XLogP of 4.55, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(1,4-dimethylpyrazol-5-yl)phenyl]-3-[[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 175526482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).