1-[3-[1-(6-amino-1,2-dihydropyridin-4-yl)-2-(hydroxymethyl)-3-(1H-pyrrol-2-yl)propyl]-4-hydroxy-5-methoxyphenyl]-11-cyclohexylundecane-3,5-dione

C37H53N3O5 — CID 163143711

About 1-[3-[1-(6-amino-1,2-dihydropyridin-4-yl)-2-(hydroxymethyl)-3-(1H-pyrrol-2-yl)propyl]-4-hydroxy-5-methoxyphenyl]-11-cyclohexylundecane-3,5-dione

1-[3-[1-(6-amino-1,2-dihydropyridin-4-yl)-2-(hydroxymethyl)-3-(1H-pyrrol-2-yl)propyl]-4-hydroxy-5-methoxyphenyl]-11-cyclohexylundecane-3,5-dione (PubChem CID 163143711) has the molecular formula C37H53N3O5 and a molecular weight of 619.85 g/mol. Its IUPAC name is 1-[3-[1-(6-amino-1,2-dihydropyridin-4-yl)-2-(hydroxymethyl)-3-(1H-pyrrol-2-yl)propyl]-4-hydroxy-5-methoxyphenyl]-11-cyclohexylundecane-3,5-dione.

Molecular Properties

• Compound Name: 1-[3-[1-(6-amino-1,2-dihydropyridin-4-yl)-2-(hydroxymethyl)-3-(1H-pyrrol-2-yl)propyl]-4-hydroxy-5-methoxyphenyl]-11-cyclohexylundecane-3,5-dione
• PubChem CID: 163143711
• Molecular Formula: C37H53N3O5
• Molecular Weight: 619.85 g/mol
• Exact Mass: 619.40
• IUPAC Name: 1-[3-[1-(6-amino-1,2-dihydropyridin-4-yl)-2-(hydroxymethyl)-3-(1H-pyrrol-2-yl)propyl]-4-hydroxy-5-methoxyphenyl]-11-cyclohexylundecane-3,5-dione
• SMILES: COc1cc(CCC(=O)CC(=O)CCCCCCC2CCCCC2)cc(C(C2=CCNC(N)=C2)C(CO)Cc2ccc[nH]2)c1O
• InChI: InChI=1S/C37H53N3O5/c1-45-34-21-27(15-16-32(43)24-31(42)14-8-3-2-5-10-26-11-6-4-7-12-26)20-33(37(34)44)36(28-17-19-40-35(38)23-28)29(25-41)22-30-13-9-18-39-30/h9,13,17-18,20-21,23,26,29,36,39-41,44H,2-8,10-12,14-16,19,22,24-25,38H2,1H3
• InChIKey: KSZCLGYNWIRTNP-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 137.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.85
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-(6-amino-1,2-dihydropyridin-4-yl)-2-(hydroxymethyl)-3-(1H-pyrrol-2-yl)propyl]-4-hydroxy-5-methoxyphenyl]-11-cyclohexylundecane-3,5-dione?

The IUPAC name of 1-[3-[1-(6-amino-1,2-dihydropyridin-4-yl)-2-(hydroxymethyl)-3-(1H-pyrrol-2-yl)propyl]-4-hydroxy-5-methoxyphenyl]-11-cyclohexylundecane-3,5-dione (CID 163143711) is 1-[3-[1-(6-amino-1,2-dihydropyridin-4-yl)-2-(hydroxymethyl)-3-(1H-pyrrol-2-yl)propyl]-4-hydroxy-5-methoxyphenyl]-11-cyclohexylundecane-3,5-dione.

What is the SMILES notation for 1-[3-[1-(6-amino-1,2-dihydropyridin-4-yl)-2-(hydroxymethyl)-3-(1H-pyrrol-2-yl)propyl]-4-hydroxy-5-methoxyphenyl]-11-cyclohexylundecane-3,5-dione?

The canonical SMILES for 1-[3-[1-(6-amino-1,2-dihydropyridin-4-yl)-2-(hydroxymethyl)-3-(1H-pyrrol-2-yl)propyl]-4-hydroxy-5-methoxyphenyl]-11-cyclohexylundecane-3,5-dione is COc1cc(CCC(=O)CC(=O)CCCCCCC2CCCCC2)cc(C(C2=CCNC(N)=C2)C(CO)Cc2ccc[nH]2)c1O.

What is the InChIKey of 1-[3-[1-(6-amino-1,2-dihydropyridin-4-yl)-2-(hydroxymethyl)-3-(1H-pyrrol-2-yl)propyl]-4-hydroxy-5-methoxyphenyl]-11-cyclohexylundecane-3,5-dione?

The InChIKey is KSZCLGYNWIRTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H53N3O5/c1-45-34-21-27(15-16-32(43)24-31(42)14-8-3-2-5-10-26-11-6-4-7-12-26)20-33(37(34)44)36(28-17-19-40-35(38)23-28)29(25-41)22-30-13-9-18-39-30/h9,13,17-18,20-21,23,26,29,36,39-41,44H,2-8,10-12,14-16,19,22,24-25,38H2,1H3.

What are the key properties of 1-[3-[1-(6-amino-1,2-dihydropyridin-4-yl)-2-(hydroxymethyl)-3-(1H-pyrrol-2-yl)propyl]-4-hydroxy-5-methoxyphenyl]-11-cyclohexylundecane-3,5-dione?

1-[3-[1-(6-amino-1,2-dihydropyridin-4-yl)-2-(hydroxymethyl)-3-(1H-pyrrol-2-yl)propyl]-4-hydroxy-5-methoxyphenyl]-11-cyclohexylundecane-3,5-dione has a molecular weight of 619.85 g/mol, XLogP of 6.38, 19 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[1-(6-amino-1,2-dihydropyridin-4-yl)-2-(hydroxymethyl)-3-(1H-pyrrol-2-yl)propyl]-4-hydroxy-5-methoxyphenyl]-11-cyclohexylundecane-3,5-dione is sourced from PubChem (CID 163143711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).