(1S,4R,6S,7Z,13R,14S,18R)-14-amino-18-(4-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-11-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C35H47N5O8S — CID 90399737

About (1S,4R,6S,7Z,13R,14S,18R)-14-amino-18-(4-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-11-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7Z,13R,14S,18R)-14-amino-18-(4-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-11-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 90399737) has the molecular formula C35H47N5O8S and a molecular weight of 697.86 g/mol. Its IUPAC name is (1S,4R,6S,7Z,13R,14S,18R)-14-amino-18-(4-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-11-methyl-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,13R,14S,18R)-14-amino-18-(4-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-11-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 90399737
• Molecular Formula: C35H47N5O8S
• Molecular Weight: 697.86 g/mol
• Exact Mass: 697.31
• IUPAC Name: (1S,4R,6S,7Z,13R,14S,18R)-14-amino-18-(4-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-11-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: COC[C@@H]1CC(C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3ncc(OC)c4ccccc34)CN2C(=O)[C@H]1N
• InChI: InChI=1S/C35H47N5O8S/c1-21-9-5-6-10-23-17-35(23,33(43)39-49(44,45)34(2)13-14-34)38-30(41)27-16-24(19-40(27)32(42)29(36)22(15-21)20-46-3)48-31-26-12-8-7-11-25(26)28(47-4)18-37-31/h6-8,10-12,18,21-24,27,29H,5,9,13-17,19-20,36H2,1-4H3,(H,38,41)(H,39,43)/b10-6-/t21?,22-,23+,24+,27-,29-,35+/m0/s1
• InChIKey: RSMRDKHQZBILEO-ZKYBJYCWSA-N
• XLogP: 2.43
• TPSA: 179.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	697.86
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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,13R,14S,18R)-14-amino-18-(4-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-11-methyl-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,13R,14S,18R)-14-amino-18-(4-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-11-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 90399737) is (1S,4R,6S,7Z,13R,14S,18R)-14-amino-18-(4-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-11-methyl-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,13R,14S,18R)-14-amino-18-(4-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-11-methyl-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,13R,14S,18R)-14-amino-18-(4-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-11-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is COC[C@@H]1CC(C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3ncc(OC)c4ccccc34)CN2C(=O)[C@H]1N.

What is the InChIKey of (1S,4R,6S,7Z,13R,14S,18R)-14-amino-18-(4-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-11-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is RSMRDKHQZBILEO-ZKYBJYCWSA-N. The full InChI is InChI=1S/C35H47N5O8S/c1-21-9-5-6-10-23-17-35(23,33(43)39-49(44,45)34(2)13-14-34)38-30(41)27-16-24(19-40(27)32(42)29(36)22(15-21)20-46-3)48-31-26-12-8-7-11-25(26)28(47-4)18-37-31/h6-8,10-12,18,21-24,27,29H,5,9,13-17,19-20,36H2,1-4H3,(H,38,41)(H,39,43)/b10-6-/t21?,22-,23+,24+,27-,29-,35+/m0/s1.

What are the key properties of (1S,4R,6S,7Z,13R,14S,18R)-14-amino-18-(4-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-11-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6S,7Z,13R,14S,18R)-14-amino-18-(4-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-11-methyl-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 697.86 g/mol, XLogP of 2.43, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,13R,14S,18R)-14-amino-18-(4-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-11-methyl-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 90399737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).