sodium (3S)-3-[3-[3-[3-(aminomethyl)-5,6,7,8-tetrahydroquinolin-2-yl]propyl]-2-oxoimidazolidin-1-yl]-3-(6-methoxy-3-pyridinyl)propanoate

C25H32N5NaO4 — CID 58331093

About sodium (3S)-3-[3-[3-[3-(aminomethyl)-5,6,7,8-tetrahydroquinolin-2-yl]propyl]-2-oxoimidazolidin-1-yl]-3-(6-methoxy-3-pyridinyl)propanoate

sodium (3S)-3-[3-[3-[3-(aminomethyl)-5,6,7,8-tetrahydroquinolin-2-yl]propyl]-2-oxoimidazolidin-1-yl]-3-(6-methoxy-3-pyridinyl)propanoate (PubChem CID 58331093) has the molecular formula C25H32N5NaO4 and a molecular weight of 489.55 g/mol. Its IUPAC name is sodium (3S)-3-[3-[3-[3-(aminomethyl)-5,6,7,8-tetrahydroquinolin-2-yl]propyl]-2-oxoimidazolidin-1-yl]-3-(6-methoxy-3-pyridinyl)propanoate.

Molecular Properties

• Compound Name: sodium (3S)-3-[3-[3-[3-(aminomethyl)-5,6,7,8-tetrahydroquinolin-2-yl]propyl]-2-oxoimidazolidin-1-yl]-3-(6-methoxy-3-pyridinyl)propanoate
• PubChem CID: 58331093
• Molecular Formula: C25H32N5NaO4
• Molecular Weight: 489.55 g/mol
• Exact Mass: 489.24
• IUPAC Name: sodium (3S)-3-[3-[3-[3-(aminomethyl)-5,6,7,8-tetrahydroquinolin-2-yl]propyl]-2-oxoimidazolidin-1-yl]-3-(6-methoxy-3-pyridinyl)propanoate
• SMILES: COc1ccc([C@H](CC(=O)[O-])N2CCN(CCCc3nc4c(cc3CN)CCCC4)C2=O)cn1.[Na+]
• InChI: InChI=1S/C25H33N5O4.Na/c1-34-23-9-8-18(16-27-23)22(14-24(31)32)30-12-11-29(25(30)33)10-4-7-21-19(15-26)13-17-5-2-3-6-20(17)28-21;/h8-9,13,16,22H,2-7,10-12,14-15,26H2,1H3,(H,31,32);/q;+1/p-1/t22-;/m0./s1
• InChIKey: WAPRHOLWNYMEIC-FTBISJDPSA-M
• XLogP: -1.62
• TPSA: 124.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.55
LogP ≤ 5	-1.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of sodium (3S)-3-[3-[3-[3-(aminomethyl)-5,6,7,8-tetrahydroquinolin-2-yl]propyl]-2-oxoimidazolidin-1-yl]-3-(6-methoxy-3-pyridinyl)propanoate?

The IUPAC name of sodium (3S)-3-[3-[3-[3-(aminomethyl)-5,6,7,8-tetrahydroquinolin-2-yl]propyl]-2-oxoimidazolidin-1-yl]-3-(6-methoxy-3-pyridinyl)propanoate (CID 58331093) is sodium (3S)-3-[3-[3-[3-(aminomethyl)-5,6,7,8-tetrahydroquinolin-2-yl]propyl]-2-oxoimidazolidin-1-yl]-3-(6-methoxy-3-pyridinyl)propanoate.

What is the SMILES notation for sodium (3S)-3-[3-[3-[3-(aminomethyl)-5,6,7,8-tetrahydroquinolin-2-yl]propyl]-2-oxoimidazolidin-1-yl]-3-(6-methoxy-3-pyridinyl)propanoate?

The canonical SMILES for sodium (3S)-3-[3-[3-[3-(aminomethyl)-5,6,7,8-tetrahydroquinolin-2-yl]propyl]-2-oxoimidazolidin-1-yl]-3-(6-methoxy-3-pyridinyl)propanoate is COc1ccc([C@H](CC(=O)[O-])N2CCN(CCCc3nc4c(cc3CN)CCCC4)C2=O)cn1.[Na+].

What is the InChIKey of sodium (3S)-3-[3-[3-[3-(aminomethyl)-5,6,7,8-tetrahydroquinolin-2-yl]propyl]-2-oxoimidazolidin-1-yl]-3-(6-methoxy-3-pyridinyl)propanoate?

The InChIKey is WAPRHOLWNYMEIC-FTBISJDPSA-M. The full InChI is InChI=1S/C25H33N5O4.Na/c1-34-23-9-8-18(16-27-23)22(14-24(31)32)30-12-11-29(25(30)33)10-4-7-21-19(15-26)13-17-5-2-3-6-20(17)28-21;/h8-9,13,16,22H,2-7,10-12,14-15,26H2,1H3,(H,31,32);/q;+1/p-1/t22-;/m0./s1.

What are the key properties of sodium (3S)-3-[3-[3-[3-(aminomethyl)-5,6,7,8-tetrahydroquinolin-2-yl]propyl]-2-oxoimidazolidin-1-yl]-3-(6-methoxy-3-pyridinyl)propanoate?

sodium (3S)-3-[3-[3-[3-(aminomethyl)-5,6,7,8-tetrahydroquinolin-2-yl]propyl]-2-oxoimidazolidin-1-yl]-3-(6-methoxy-3-pyridinyl)propanoate has a molecular weight of 489.55 g/mol, XLogP of -1.62, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (3S)-3-[3-[3-[3-(aminomethyl)-5,6,7,8-tetrahydroquinolin-2-yl]propyl]-2-oxoimidazolidin-1-yl]-3-(6-methoxy-3-pyridinyl)propanoate is sourced from PubChem (CID 58331093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).