2-[3-[1-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-3,4-dihydroxyspiro[4.4]nonan-3-yl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid

C36H60N2O6 — CID 163175297

About 2-[3-[1-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-3,4-dihydroxyspiro[4.4]nonan-3-yl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid

2-[3-[1-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-3,4-dihydroxyspiro[4.4]nonan-3-yl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid (PubChem CID 163175297) has the molecular formula C36H60N2O6 and a molecular weight of 616.88 g/mol. Its IUPAC name is 2-[3-[1-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-3,4-dihydroxyspiro[4.4]nonan-3-yl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid.

Molecular Properties

• Compound Name: 2-[3-[1-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-3,4-dihydroxyspiro[4.4]nonan-3-yl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid
• PubChem CID: 163175297
• Molecular Formula: C36H60N2O6
• Molecular Weight: 616.88 g/mol
• Exact Mass: 616.45
• IUPAC Name: 2-[3-[1-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-3,4-dihydroxyspiro[4.4]nonan-3-yl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid
• SMILES: CCCCCC1C=CC(CCCCCC(C(=O)O)C(O)CCC2(O)CC(CC3=CCNC(N)=C3)C3(CCCC3)C2O)C(O)C1
• InChI: InChI=1S/C36H60N2O6/c1-2-3-5-10-25-13-14-27(31(40)22-25)11-6-4-7-12-29(33(41)42)30(39)15-19-36(44)24-28(21-26-16-20-38-32(37)23-26)35(34(36)43)17-8-9-18-35/h13-14,16,23,25,27-31,34,38-40,43-44H,2-12,15,17-22,24,37H2,1H3,(H,41,42)
• InChIKey: WZZVIJPAPJOARU-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 156.27 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	616.88
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-3,4-dihydroxyspiro[4.4]nonan-3-yl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid?

The IUPAC name of 2-[3-[1-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-3,4-dihydroxyspiro[4.4]nonan-3-yl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid (CID 163175297) is 2-[3-[1-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-3,4-dihydroxyspiro[4.4]nonan-3-yl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid.

What is the SMILES notation for 2-[3-[1-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-3,4-dihydroxyspiro[4.4]nonan-3-yl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid?

The canonical SMILES for 2-[3-[1-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-3,4-dihydroxyspiro[4.4]nonan-3-yl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid is CCCCCC1C=CC(CCCCCC(C(=O)O)C(O)CCC2(O)CC(CC3=CCNC(N)=C3)C3(CCCC3)C2O)C(O)C1.

What is the InChIKey of 2-[3-[1-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-3,4-dihydroxyspiro[4.4]nonan-3-yl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid?

The InChIKey is WZZVIJPAPJOARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H60N2O6/c1-2-3-5-10-25-13-14-27(31(40)22-25)11-6-4-7-12-29(33(41)42)30(39)15-19-36(44)24-28(21-26-16-20-38-32(37)23-26)35(34(36)43)17-8-9-18-35/h13-14,16,23,25,27-31,34,38-40,43-44H,2-12,15,17-22,24,37H2,1H3,(H,41,42).

What are the key properties of 2-[3-[1-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-3,4-dihydroxyspiro[4.4]nonan-3-yl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid?

2-[3-[1-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-3,4-dihydroxyspiro[4.4]nonan-3-yl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid has a molecular weight of 616.88 g/mol, XLogP of 5.30, 17 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-3,4-dihydroxyspiro[4.4]nonan-3-yl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid is sourced from PubChem (CID 163175297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).