(3S)-3-(1-methyl-6-oxo-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-1-yl]propanoic acid

C24H28N4O3 — CID 159218384

About (3S)-3-(1-methyl-6-oxo-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-1-yl]propanoic acid

(3S)-3-(1-methyl-6-oxo-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-1-yl]propanoic acid (PubChem CID 159218384) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is (3S)-3-(1-methyl-6-oxo-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-(1-methyl-6-oxo-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-1-yl]propanoic acid
• PubChem CID: 159218384
• Molecular Formula: C24H28N4O3
• Molecular Weight: 420.51 g/mol
• Exact Mass: 420.22
• IUPAC Name: (3S)-3-(1-methyl-6-oxo-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-1-yl]propanoic acid
• SMILES: Cn1cc([C@H](CC(=O)O)n2ccc(CCCc3ccc4c(n3)CCCC4)n2)ccc1=O
• InChI: InChI=1S/C24H28N4O3/c1-27-16-18(10-12-23(27)29)22(15-24(30)31)28-14-13-20(26-28)7-4-6-19-11-9-17-5-2-3-8-21(17)25-19/h9-14,16,22H,2-8,15H2,1H3,(H,30,31)/t22-/m0/s1
• InChIKey: ZCQSZWPWIYJHCF-QFIPXVFZSA-N
• XLogP: 3.10
• TPSA: 90.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.51
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1-methyl-6-oxo-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-1-yl]propanoic acid?

The IUPAC name of (3S)-3-(1-methyl-6-oxo-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-1-yl]propanoic acid (CID 159218384) is (3S)-3-(1-methyl-6-oxo-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-1-yl]propanoic acid.

What is the SMILES notation for (3S)-3-(1-methyl-6-oxo-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-1-yl]propanoic acid?

The canonical SMILES for (3S)-3-(1-methyl-6-oxo-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-1-yl]propanoic acid is Cn1cc([C@H](CC(=O)O)n2ccc(CCCc3ccc4c(n3)CCCC4)n2)ccc1=O.

What is the InChIKey of (3S)-3-(1-methyl-6-oxo-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-1-yl]propanoic acid?

The InChIKey is ZCQSZWPWIYJHCF-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-27-16-18(10-12-23(27)29)22(15-24(30)31)28-14-13-20(26-28)7-4-6-19-11-9-17-5-2-3-8-21(17)25-19/h9-14,16,22H,2-8,15H2,1H3,(H,30,31)/t22-/m0/s1.

What are the key properties of (3S)-3-(1-methyl-6-oxo-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-1-yl]propanoic acid?

(3S)-3-(1-methyl-6-oxo-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-1-yl]propanoic acid has a molecular weight of 420.51 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(1-methyl-6-oxo-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 159218384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).