(3R)-3-[6-(dimethylamino)-3-pyridinyl]-3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]propanoic acid

C25H31N5O2S — CID 134499392

About (3R)-3-[6-(dimethylamino)-3-pyridinyl]-3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]propanoic acid

(3R)-3-[6-(dimethylamino)-3-pyridinyl]-3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]propanoic acid (PubChem CID 134499392) has the molecular formula C25H31N5O2S and a molecular weight of 465.62 g/mol. Its IUPAC name is (3R)-3-[6-(dimethylamino)-3-pyridinyl]-3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]propanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[6-(dimethylamino)-3-pyridinyl]-3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]propanoic acid
• PubChem CID: 134499392
• Molecular Formula: C25H31N5O2S
• Molecular Weight: 465.62 g/mol
• Exact Mass: 465.22
• IUPAC Name: (3R)-3-[6-(dimethylamino)-3-pyridinyl]-3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]propanoic acid
• SMILES: CN(C)c1ccc([C@@H](CC(=O)O)c2nc(CCCCc3ccc4c(n3)NCCC4)cs2)cn1
• InChI: InChI=1S/C25H31N5O2S/c1-30(2)22-12-10-18(15-27-22)21(14-23(31)32)25-29-20(16-33-25)8-4-3-7-19-11-9-17-6-5-13-26-24(17)28-19/h9-12,15-16,21H,3-8,13-14H2,1-2H3,(H,26,28)(H,31,32)/t21-/m1/s1
• InChIKey: BADLBAKVUVGUCQ-OAQYLSRUSA-N
• XLogP: 4.53
• TPSA: 91.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.62
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[6-(dimethylamino)-3-pyridinyl]-3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]propanoic acid?

The IUPAC name of (3R)-3-[6-(dimethylamino)-3-pyridinyl]-3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]propanoic acid (CID 134499392) is (3R)-3-[6-(dimethylamino)-3-pyridinyl]-3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]propanoic acid.

What is the SMILES notation for (3R)-3-[6-(dimethylamino)-3-pyridinyl]-3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]propanoic acid?

The canonical SMILES for (3R)-3-[6-(dimethylamino)-3-pyridinyl]-3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]propanoic acid is CN(C)c1ccc([C@@H](CC(=O)O)c2nc(CCCCc3ccc4c(n3)NCCC4)cs2)cn1.

What is the InChIKey of (3R)-3-[6-(dimethylamino)-3-pyridinyl]-3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]propanoic acid?

The InChIKey is BADLBAKVUVGUCQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H31N5O2S/c1-30(2)22-12-10-18(15-27-22)21(14-23(31)32)25-29-20(16-33-25)8-4-3-7-19-11-9-17-6-5-13-26-24(17)28-19/h9-12,15-16,21H,3-8,13-14H2,1-2H3,(H,26,28)(H,31,32)/t21-/m1/s1.

What are the key properties of (3R)-3-[6-(dimethylamino)-3-pyridinyl]-3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]propanoic acid?

(3R)-3-[6-(dimethylamino)-3-pyridinyl]-3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]propanoic acid has a molecular weight of 465.62 g/mol, XLogP of 4.53, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[6-(dimethylamino)-3-pyridinyl]-3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]propanoic acid is sourced from PubChem (CID 134499392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).