(1S,4R,6S,7Z,14S,18R)-18-isoquinolin-1-yloxy-14-(3-methoxyanilino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C38H45N5O7S — CID 70215218

About (1S,4R,6S,7Z,14S,18R)-18-isoquinolin-1-yloxy-14-(3-methoxyanilino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7Z,14S,18R)-18-isoquinolin-1-yloxy-14-(3-methoxyanilino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 70215218) has the molecular formula C38H45N5O7S and a molecular weight of 715.87 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-18-isoquinolin-1-yloxy-14-(3-methoxyanilino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,14S,18R)-18-isoquinolin-1-yloxy-14-(3-methoxyanilino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 70215218
• Molecular Formula: C38H45N5O7S
• Molecular Weight: 715.87 g/mol
• Exact Mass: 715.30
• IUPAC Name: (1S,4R,6S,7Z,14S,18R)-18-isoquinolin-1-yloxy-14-(3-methoxyanilino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: COc1cccc(N[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3(C)CC3)NC(=O)[C@@H]3C[C@@H](Oc4nccc5ccccc45)CN3C2=O)c1
• InChI: InChI=1S/C38H45N5O7S/c1-37(18-19-37)51(47,48)42-36(46)38-23-26(38)12-6-4-3-5-7-16-31(40-27-13-10-14-28(21-27)49-2)35(45)43-24-29(22-32(43)33(44)41-38)50-34-30-15-9-8-11-25(30)17-20-39-34/h6,8-15,17,20-21,26,29,31-32,40H,3-5,7,16,18-19,22-24H2,1-2H3,(H,41,44)(H,42,46)/b12-6-/t26-,29-,31+,32+,38-/m1/s1
• InChIKey: RVZNPWUYNSKESU-KUELYJBSSA-N
• XLogP: 4.47
• TPSA: 156.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	715.87
LogP ≤ 5	4.47
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 (1S,4R,6S,7Z,14S,18R)-18-isoquinolin-1-yloxy-14-(3-methoxyanilino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,7Z,14S,18R)-18-isoquinolin-1-yloxy-14-(3-methoxyanilino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 70215218) is (1S,4R,6S,7Z,14S,18R)-18-isoquinolin-1-yloxy-14-(3-methoxyanilino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6S,7Z,14S,18R)-18-isoquinolin-1-yloxy-14-(3-methoxyanilino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,7Z,14S,18R)-18-isoquinolin-1-yloxy-14-(3-methoxyanilino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is COc1cccc(N[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3(C)CC3)NC(=O)[C@@H]3C[C@@H](Oc4nccc5ccccc45)CN3C2=O)c1.

What is the InChIKey of (1S,4R,6S,7Z,14S,18R)-18-isoquinolin-1-yloxy-14-(3-methoxyanilino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is RVZNPWUYNSKESU-KUELYJBSSA-N. The full InChI is InChI=1S/C38H45N5O7S/c1-37(18-19-37)51(47,48)42-36(46)38-23-26(38)12-6-4-3-5-7-16-31(40-27-13-10-14-28(21-27)49-2)35(45)43-24-29(22-32(43)33(44)41-38)50-34-30-15-9-8-11-25(30)17-20-39-34/h6,8-15,17,20-21,26,29,31-32,40H,3-5,7,16,18-19,22-24H2,1-2H3,(H,41,44)(H,42,46)/b12-6-/t26-,29-,31+,32+,38-/m1/s1.

What are the key properties of (1S,4R,6S,7Z,14S,18R)-18-isoquinolin-1-yloxy-14-(3-methoxyanilino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6S,7Z,14S,18R)-18-isoquinolin-1-yloxy-14-(3-methoxyanilino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 715.87 g/mol, XLogP of 4.47, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14S,18R)-18-isoquinolin-1-yloxy-14-(3-methoxyanilino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 70215218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).