8-amino-6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-7-fluoro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid

C28H31FN4O4 — CID 25255078

About 8-amino-6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-7-fluoro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid

8-amino-6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-7-fluoro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid (PubChem CID 25255078) has the molecular formula C28H31FN4O4 and a molecular weight of 506.58 g/mol. Its IUPAC name is 8-amino-6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-7-fluoro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid.

Molecular Properties

• Compound Name: 8-amino-6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-7-fluoro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid
• PubChem CID: 25255078
• Molecular Formula: C28H31FN4O4
• Molecular Weight: 506.58 g/mol
• Exact Mass: 506.23
• IUPAC Name: 8-amino-6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-7-fluoro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid
• SMILES: Nc1c(F)c(NCCCN2CCc3ccccc3C2)c2c3c1c(=O)c(C(=O)O)cn3C1(CCCC1)CO2
• InChI: InChI=1S/C28H31FN4O4/c29-21-22(30)20-24-26(23(21)31-11-5-12-32-13-8-17-6-1-2-7-18(17)14-32)37-16-28(9-3-4-10-28)33(24)15-19(25(20)34)27(35)36/h1-2,6-7,15,31H,3-5,8-14,16,30H2,(H,35,36)
• InChIKey: IGOUJIWGGDADSN-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 109.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.58
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-amino-6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-7-fluoro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid?

The IUPAC name of 8-amino-6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-7-fluoro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid (CID 25255078) is 8-amino-6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-7-fluoro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid.

What is the SMILES notation for 8-amino-6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-7-fluoro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid?

The canonical SMILES for 8-amino-6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-7-fluoro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid is Nc1c(F)c(NCCCN2CCc3ccccc3C2)c2c3c1c(=O)c(C(=O)O)cn3C1(CCCC1)CO2.

What is the InChIKey of 8-amino-6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-7-fluoro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid?

The InChIKey is IGOUJIWGGDADSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O4/c29-21-22(30)20-24-26(23(21)31-11-5-12-32-13-8-17-6-1-2-7-18(17)14-32)37-16-28(9-3-4-10-28)33(24)15-19(25(20)34)27(35)36/h1-2,6-7,15,31H,3-5,8-14,16,30H2,(H,35,36).

What are the key properties of 8-amino-6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-7-fluoro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid?

8-amino-6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-7-fluoro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid has a molecular weight of 506.58 g/mol, XLogP of 3.94, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-amino-6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-7-fluoro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid is sourced from PubChem (CID 25255078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).