[8-[[4-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-1H-pyrrol-3-yl]methyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-3-oxodecan-5-yl] acetate

C31H43N3O6 — CID 163131204

About [8-[[4-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-1H-pyrrol-3-yl]methyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-3-oxodecan-5-yl] acetate

[8-[[4-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-1H-pyrrol-3-yl]methyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-3-oxodecan-5-yl] acetate (PubChem CID 163131204) has the molecular formula C31H43N3O6 and a molecular weight of 553.70 g/mol. Its IUPAC name is [8-[[4-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-1H-pyrrol-3-yl]methyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-3-oxodecan-5-yl] acetate.

Molecular Properties

• Compound Name: [8-[[4-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-1H-pyrrol-3-yl]methyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-3-oxodecan-5-yl] acetate
• PubChem CID: 163131204
• Molecular Formula: C31H43N3O6
• Molecular Weight: 553.70 g/mol
• Exact Mass: 553.32
• IUPAC Name: [8-[[4-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-1H-pyrrol-3-yl]methyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-3-oxodecan-5-yl] acetate
• SMILES: CCC(CCC(CC(=O)CCc1cc(O)c(O)c(OC)c1)OC(C)=O)Cc1c[nH]cc1CCC1=CCNC(N)=C1
• InChI: InChI=1S/C31H43N3O6/c1-4-21(13-25-19-33-18-24(25)8-5-22-11-12-34-30(32)16-22)7-10-27(40-20(2)35)17-26(36)9-6-23-14-28(37)31(38)29(15-23)39-3/h11,14-16,18-19,21,27,33-34,37-38H,4-10,12-13,17,32H2,1-3H3
• InChIKey: GFSPKIOJZGQCNT-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 146.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.70
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [8-[[4-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-1H-pyrrol-3-yl]methyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-3-oxodecan-5-yl] acetate?

The IUPAC name of [8-[[4-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-1H-pyrrol-3-yl]methyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-3-oxodecan-5-yl] acetate (CID 163131204) is [8-[[4-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-1H-pyrrol-3-yl]methyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-3-oxodecan-5-yl] acetate.

What is the SMILES notation for [8-[[4-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-1H-pyrrol-3-yl]methyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-3-oxodecan-5-yl] acetate?

The canonical SMILES for [8-[[4-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-1H-pyrrol-3-yl]methyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-3-oxodecan-5-yl] acetate is CCC(CCC(CC(=O)CCc1cc(O)c(O)c(OC)c1)OC(C)=O)Cc1c[nH]cc1CCC1=CCNC(N)=C1.

What is the InChIKey of [8-[[4-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-1H-pyrrol-3-yl]methyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-3-oxodecan-5-yl] acetate?

The InChIKey is GFSPKIOJZGQCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O6/c1-4-21(13-25-19-33-18-24(25)8-5-22-11-12-34-30(32)16-22)7-10-27(40-20(2)35)17-26(36)9-6-23-14-28(37)31(38)29(15-23)39-3/h11,14-16,18-19,21,27,33-34,37-38H,4-10,12-13,17,32H2,1-3H3.

What are the key properties of [8-[[4-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-1H-pyrrol-3-yl]methyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-3-oxodecan-5-yl] acetate?

[8-[[4-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-1H-pyrrol-3-yl]methyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-3-oxodecan-5-yl] acetate has a molecular weight of 553.70 g/mol, XLogP of 4.57, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[[4-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-1H-pyrrol-3-yl]methyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-3-oxodecan-5-yl] acetate is sourced from PubChem (CID 163131204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).