17-[6-methoxy-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid

C34H41N5O6S — CID 76674831

About 17-[6-methoxy-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid

17-[6-methoxy-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid (PubChem CID 76674831) has the molecular formula C34H41N5O6S and a molecular weight of 647.80 g/mol. Its IUPAC name is 17-[6-methoxy-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: 17-[6-methoxy-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid
• PubChem CID: 76674831
• Molecular Formula: C34H41N5O6S
• Molecular Weight: 647.80 g/mol
• Exact Mass: 647.28
• IUPAC Name: 17-[6-methoxy-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid
• SMILES: COc1ccc2c(OC3CC4C(=O)NC5(C(=O)O)CC5C=CCCCCN(C)C(=O)C4C3)nc(-c3csc(NC(C)C)n3)cc2c1
• InChI: InChI=1S/C34H41N5O6S/c1-19(2)35-33-37-28(18-46-33)27-14-20-13-22(44-4)10-11-24(20)30(36-27)45-23-15-25-26(16-23)31(41)39(3)12-8-6-5-7-9-21-17-34(21,32(42)43)38-29(25)40/h7,9-11,13-14,18-19,21,23,25-26H,5-6,8,12,15-17H2,1-4H3,(H,35,37)(H,38,40)(H,42,43)
• InChIKey: QGHASORNNOGEJO-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 142.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.80
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-[6-methoxy-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid?

The IUPAC name of 17-[6-methoxy-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid (CID 76674831) is 17-[6-methoxy-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid.

What is the SMILES notation for 17-[6-methoxy-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid?

The canonical SMILES for 17-[6-methoxy-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid is COc1ccc2c(OC3CC4C(=O)NC5(C(=O)O)CC5C=CCCCCN(C)C(=O)C4C3)nc(-c3csc(NC(C)C)n3)cc2c1.

What is the InChIKey of 17-[6-methoxy-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid?

The InChIKey is QGHASORNNOGEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N5O6S/c1-19(2)35-33-37-28(18-46-33)27-14-20-13-22(44-4)10-11-24(20)30(36-27)45-23-15-25-26(16-23)31(41)39(3)12-8-6-5-7-9-21-17-34(21,32(42)43)38-29(25)40/h7,9-11,13-14,18-19,21,23,25-26H,5-6,8,12,15-17H2,1-4H3,(H,35,37)(H,38,40)(H,42,43).

What are the key properties of 17-[6-methoxy-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid?

17-[6-methoxy-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid has a molecular weight of 647.80 g/mol, XLogP of 5.12, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[6-methoxy-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 76674831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).