(1S,4R,6S,7Z,14R,18R)-18-isoquinolin-1-yloxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C34H42N2O7 — CID 160731382

About (1S,4R,6S,7Z,14R,18R)-18-isoquinolin-1-yloxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4R,6S,7Z,14R,18R)-18-isoquinolin-1-yloxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 160731382) has the molecular formula C34H42N2O7 and a molecular weight of 590.72 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14R,18R)-18-isoquinolin-1-yloxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,14R,18R)-18-isoquinolin-1-yloxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 160731382
• Molecular Formula: C34H42N2O7
• Molecular Weight: 590.72 g/mol
• Exact Mass: 590.30
• IUPAC Name: (1S,4R,6S,7Z,14R,18R)-18-isoquinolin-1-yloxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• SMILES: CC(C)(C)OC(=O)C[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)CC(=O)[C@@H]2C[C@@H](Oc3nccc4ccccc34)CN2C1=O
• InChI: InChI=1S/C34H42N2O7/c1-33(2,3)43-29(38)17-23-12-7-5-4-6-8-13-24-19-34(24,32(40)41)20-28(37)27-18-25(21-36(27)31(23)39)42-30-26-14-10-9-11-22(26)15-16-35-30/h8-11,13-16,23-25,27H,4-7,12,17-21H2,1-3H3,(H,40,41)/b13-8-/t23-,24-,25-,27+,34-/m1/s1
• InChIKey: ZKUPUTNOPPFBRV-SHWDHPSQSA-N
• XLogP: 5.50
• TPSA: 123.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.72
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,14R,18R)-18-isoquinolin-1-yloxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The IUPAC name of (1S,4R,6S,7Z,14R,18R)-18-isoquinolin-1-yloxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 160731382) is (1S,4R,6S,7Z,14R,18R)-18-isoquinolin-1-yloxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

What is the SMILES notation for (1S,4R,6S,7Z,14R,18R)-18-isoquinolin-1-yloxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The canonical SMILES for (1S,4R,6S,7Z,14R,18R)-18-isoquinolin-1-yloxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is CC(C)(C)OC(=O)C[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)CC(=O)[C@@H]2C[C@@H](Oc3nccc4ccccc34)CN2C1=O.

What is the InChIKey of (1S,4R,6S,7Z,14R,18R)-18-isoquinolin-1-yloxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The InChIKey is ZKUPUTNOPPFBRV-SHWDHPSQSA-N. The full InChI is InChI=1S/C34H42N2O7/c1-33(2,3)43-29(38)17-23-12-7-5-4-6-8-13-24-19-34(24,32(40)41)20-28(37)27-18-25(21-36(27)31(23)39)42-30-26-14-10-9-11-22(26)15-16-35-30/h8-11,13-16,23-25,27H,4-7,12,17-21H2,1-3H3,(H,40,41)/b13-8-/t23-,24-,25-,27+,34-/m1/s1.

What are the key properties of (1S,4R,6S,7Z,14R,18R)-18-isoquinolin-1-yloxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

(1S,4R,6S,7Z,14R,18R)-18-isoquinolin-1-yloxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 590.72 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14R,18R)-18-isoquinolin-1-yloxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 160731382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).