2-[3-[4-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-2-hydroxyspiro[4.4]nonan-2-yl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid

C34H60N2O5 — CID 163146962

About 2-[3-[4-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-2-hydroxyspiro[4.4]nonan-2-yl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid

2-[3-[4-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-2-hydroxyspiro[4.4]nonan-2-yl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid (PubChem CID 163146962) has the molecular formula C34H60N2O5 and a molecular weight of 576.86 g/mol. Its IUPAC name is 2-[3-[4-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-2-hydroxyspiro[4.4]nonan-2-yl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid.

Molecular Properties

• Compound Name: 2-[3-[4-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-2-hydroxyspiro[4.4]nonan-2-yl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid
• PubChem CID: 163146962
• Molecular Formula: C34H60N2O5
• Molecular Weight: 576.86 g/mol
• Exact Mass: 576.45
• IUPAC Name: 2-[3-[4-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-2-hydroxyspiro[4.4]nonan-2-yl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid
• SMILES: CCCCCCCC(O)CCCCCCC(C(=O)O)C(O)CCC1(O)CC(CC2=CCNC(N)=C2)C2(CCCC2)C1
• InChI: InChI=1S/C34H60N2O5/c1-2-3-4-5-8-13-28(37)14-9-6-7-10-15-29(32(39)40)30(38)16-20-34(41)24-27(33(25-34)18-11-12-19-33)22-26-17-21-36-31(35)23-26/h17,23,27-30,36-38,41H,2-16,18-22,24-25,35H2,1H3,(H,39,40)
• InChIKey: LYFUFISCZBQUKQ-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 136.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	576.86
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-2-hydroxyspiro[4.4]nonan-2-yl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid?

The IUPAC name of 2-[3-[4-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-2-hydroxyspiro[4.4]nonan-2-yl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid (CID 163146962) is 2-[3-[4-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-2-hydroxyspiro[4.4]nonan-2-yl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid.

What is the SMILES notation for 2-[3-[4-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-2-hydroxyspiro[4.4]nonan-2-yl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid?

The canonical SMILES for 2-[3-[4-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-2-hydroxyspiro[4.4]nonan-2-yl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid is CCCCCCCC(O)CCCCCCC(C(=O)O)C(O)CCC1(O)CC(CC2=CCNC(N)=C2)C2(CCCC2)C1.

What is the InChIKey of 2-[3-[4-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-2-hydroxyspiro[4.4]nonan-2-yl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid?

The InChIKey is LYFUFISCZBQUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H60N2O5/c1-2-3-4-5-8-13-28(37)14-9-6-7-10-15-29(32(39)40)30(38)16-20-34(41)24-27(33(25-34)18-11-12-19-33)22-26-17-21-36-31(35)23-26/h17,23,27-30,36-38,41H,2-16,18-22,24-25,35H2,1H3,(H,39,40).

What are the key properties of 2-[3-[4-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-2-hydroxyspiro[4.4]nonan-2-yl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid?

2-[3-[4-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-2-hydroxyspiro[4.4]nonan-2-yl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid has a molecular weight of 576.86 g/mol, XLogP of 6.31, 20 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-2-hydroxyspiro[4.4]nonan-2-yl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid is sourced from PubChem (CID 163146962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).