2-aminopyridine-3-carbaldehyde;2-butyl-1,8-naphthyridine;7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;hexan-2-one;4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoic acid

C48H66N8O4 — CID 159317352

About 2-aminopyridine-3-carbaldehyde;2-butyl-1,8-naphthyridine;7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;hexan-2-one;4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoic acid

2-aminopyridine-3-carbaldehyde;2-butyl-1,8-naphthyridine;7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;hexan-2-one;4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoic acid (PubChem CID 159317352) has the molecular formula C48H66N8O4 and a molecular weight of 819.11 g/mol. Its IUPAC name is 2-aminopyridine-3-carbaldehyde;2-butyl-1,8-naphthyridine;7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;hexan-2-one;4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoic acid.

Molecular Properties

• Compound Name: 2-aminopyridine-3-carbaldehyde;2-butyl-1,8-naphthyridine;7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;hexan-2-one;4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoic acid
• PubChem CID: 159317352
• Molecular Formula: C48H66N8O4
• Molecular Weight: 819.11 g/mol
• Exact Mass: 818.52
• IUPAC Name: 2-aminopyridine-3-carbaldehyde;2-butyl-1,8-naphthyridine;7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;hexan-2-one;4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoic acid
• SMILES: CCCCC(C)=O.CCCCc1ccc2c(n1)NCCC2.CCCCc1ccc2cccnc2n1.Nc1ncccc1C=O.O=C(O)CCCc1ccc2c(n1)NCCC2
• InChI: InChI=1S/C12H16N2O2.C12H18N2.C12H14N2.C6H6N2O.C6H12O/c15-11(16)5-1-4-10-7-6-9-3-2-8-13-12(9)14-10;2*1-2-3-6-11-8-7-10-5-4-9-13-12(10)14-11;7-6-5(4-9)2-1-3-8-6;1-3-4-5-6(2)7/h6-7H,1-5,8H2,(H,13,14)(H,15,16);7-8H,2-6,9H2,1H3,(H,13,14);4-5,7-9H,2-3,6H2,1H3;1-4H,(H2,7,8);3-5H2,1-2H3
• InChIKey: LDHQVEWJWNOHGE-UHFFFAOYSA-N
• XLogP: 9.84
• TPSA: 185.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	819.11
LogP ≤ 5	9.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-aminopyridine-3-carbaldehyde;2-butyl-1,8-naphthyridine;7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;hexan-2-one;4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoic acid?

The IUPAC name of 2-aminopyridine-3-carbaldehyde;2-butyl-1,8-naphthyridine;7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;hexan-2-one;4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoic acid (CID 159317352) is 2-aminopyridine-3-carbaldehyde;2-butyl-1,8-naphthyridine;7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;hexan-2-one;4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoic acid.

What is the SMILES notation for 2-aminopyridine-3-carbaldehyde;2-butyl-1,8-naphthyridine;7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;hexan-2-one;4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoic acid?

The canonical SMILES for 2-aminopyridine-3-carbaldehyde;2-butyl-1,8-naphthyridine;7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;hexan-2-one;4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoic acid is CCCCC(C)=O.CCCCc1ccc2c(n1)NCCC2.CCCCc1ccc2cccnc2n1.Nc1ncccc1C=O.O=C(O)CCCc1ccc2c(n1)NCCC2.

What is the InChIKey of 2-aminopyridine-3-carbaldehyde;2-butyl-1,8-naphthyridine;7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;hexan-2-one;4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoic acid?

The InChIKey is LDHQVEWJWNOHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2.C12H18N2.C12H14N2.C6H6N2O.C6H12O/c15-11(16)5-1-4-10-7-6-9-3-2-8-13-12(9)14-10;2*1-2-3-6-11-8-7-10-5-4-9-13-12(10)14-11;7-6-5(4-9)2-1-3-8-6;1-3-4-5-6(2)7/h6-7H,1-5,8H2,(H,13,14)(H,15,16);7-8H,2-6,9H2,1H3,(H,13,14);4-5,7-9H,2-3,6H2,1H3;1-4H,(H2,7,8);3-5H2,1-2H3.

What are the key properties of 2-aminopyridine-3-carbaldehyde;2-butyl-1,8-naphthyridine;7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;hexan-2-one;4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoic acid?

2-aminopyridine-3-carbaldehyde;2-butyl-1,8-naphthyridine;7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;hexan-2-one;4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoic acid has a molecular weight of 819.11 g/mol, XLogP of 9.84, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminopyridine-3-carbaldehyde;2-butyl-1,8-naphthyridine;7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;hexan-2-one;4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoic acid is sourced from PubChem (CID 159317352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).