17-(3-chloro-6-methoxyisoquinolin-1-yl)oxy-2,14-dioxo-13-oxa-3,15-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid

C26H28ClN3O7 — CID 73231857

About 17-(3-chloro-6-methoxyisoquinolin-1-yl)oxy-2,14-dioxo-13-oxa-3,15-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid

17-(3-chloro-6-methoxyisoquinolin-1-yl)oxy-2,14-dioxo-13-oxa-3,15-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid (PubChem CID 73231857) has the molecular formula C26H28ClN3O7 and a molecular weight of 529.98 g/mol. Its IUPAC name is 17-(3-chloro-6-methoxyisoquinolin-1-yl)oxy-2,14-dioxo-13-oxa-3,15-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: 17-(3-chloro-6-methoxyisoquinolin-1-yl)oxy-2,14-dioxo-13-oxa-3,15-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid
• PubChem CID: 73231857
• Molecular Formula: C26H28ClN3O7
• Molecular Weight: 529.98 g/mol
• Exact Mass: 529.16
• IUPAC Name: 17-(3-chloro-6-methoxyisoquinolin-1-yl)oxy-2,14-dioxo-13-oxa-3,15-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid
• SMILES: COc1ccc2c(OC3CC4C(=O)NC5(C(=O)O)CC5C=CCCCCOC(=O)N4C3)nc(Cl)cc2c1
• InChI: InChI=1S/C26H28ClN3O7/c1-35-17-7-8-19-15(10-17)11-21(27)28-23(19)37-18-12-20-22(31)29-26(24(32)33)13-16(26)6-4-2-3-5-9-36-25(34)30(20)14-18/h4,6-8,10-11,16,18,20H,2-3,5,9,12-14H2,1H3,(H,29,31)(H,32,33)
• InChIKey: XQNSGMJILVCEJU-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 127.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.98
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 17-(3-chloro-6-methoxyisoquinolin-1-yl)oxy-2,14-dioxo-13-oxa-3,15-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid?

The IUPAC name of 17-(3-chloro-6-methoxyisoquinolin-1-yl)oxy-2,14-dioxo-13-oxa-3,15-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid (CID 73231857) is 17-(3-chloro-6-methoxyisoquinolin-1-yl)oxy-2,14-dioxo-13-oxa-3,15-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid.

What is the SMILES notation for 17-(3-chloro-6-methoxyisoquinolin-1-yl)oxy-2,14-dioxo-13-oxa-3,15-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid?

The canonical SMILES for 17-(3-chloro-6-methoxyisoquinolin-1-yl)oxy-2,14-dioxo-13-oxa-3,15-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid is COc1ccc2c(OC3CC4C(=O)NC5(C(=O)O)CC5C=CCCCCOC(=O)N4C3)nc(Cl)cc2c1.

What is the InChIKey of 17-(3-chloro-6-methoxyisoquinolin-1-yl)oxy-2,14-dioxo-13-oxa-3,15-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid?

The InChIKey is XQNSGMJILVCEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O7/c1-35-17-7-8-19-15(10-17)11-21(27)28-23(19)37-18-12-20-22(31)29-26(24(32)33)13-16(26)6-4-2-3-5-9-36-25(34)30(20)14-18/h4,6-8,10-11,16,18,20H,2-3,5,9,12-14H2,1H3,(H,29,31)(H,32,33).

What are the key properties of 17-(3-chloro-6-methoxyisoquinolin-1-yl)oxy-2,14-dioxo-13-oxa-3,15-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid?

17-(3-chloro-6-methoxyisoquinolin-1-yl)oxy-2,14-dioxo-13-oxa-3,15-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid has a molecular weight of 529.98 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(3-chloro-6-methoxyisoquinolin-1-yl)oxy-2,14-dioxo-13-oxa-3,15-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 73231857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).