(1S,4R,6S,7Z,11S,13R,18R)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-13-ethyl-11-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C36H46N4O8S — CID 71005388

About (1S,4R,6S,7Z,11S,13R,18R)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-13-ethyl-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,11S,13R,18R)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-13-ethyl-11-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 71005388) has the molecular formula C36H46N4O8S and a molecular weight of 694.85 g/mol. Its IUPAC name is (1S,4R,6S,7Z,11S,13R,18R)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-13-ethyl-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,11S,13R,18R)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-13-ethyl-11-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 71005388
• Molecular Formula: C36H46N4O8S
• Molecular Weight: 694.85 g/mol
• Exact Mass: 694.30
• IUPAC Name: (1S,4R,6S,7Z,11S,13R,18R)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-13-ethyl-11-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: CC[C@H]1CC(=O)N2C[C@H](Oc3nccc4c5c(ccc34)OCCO5)C[C@H]2C(=O)N[C@]2(C(=O)NS(=O)(=O)C3(C)CC3)C[C@H]2/C=C\CC[C@H](C)C1
• InChI: InChI=1S/C36H46N4O8S/c1-4-23-17-22(2)7-5-6-8-24-20-36(24,34(43)39-49(44,45)35(3)12-13-35)38-32(42)28-19-25(21-40(28)30(41)18-23)48-33-27-9-10-29-31(47-16-15-46-29)26(27)11-14-37-33/h6,8-11,14,22-25,28H,4-5,7,12-13,15-21H2,1-3H3,(H,38,42)(H,39,43)/b8-6-/t22-,23+,24+,25+,28-,36+/m0/s1
• InChIKey: LBEQMVGWSKNMKW-KUILWRCRSA-N
• XLogP: 4.02
• TPSA: 153.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	694.85
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
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,11S,13R,18R)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-13-ethyl-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,11S,13R,18R)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-13-ethyl-11-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 71005388) is (1S,4R,6S,7Z,11S,13R,18R)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-13-ethyl-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,11S,13R,18R)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-13-ethyl-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,11S,13R,18R)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-13-ethyl-11-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is CC[C@H]1CC(=O)N2C[C@H](Oc3nccc4c5c(ccc34)OCCO5)C[C@H]2C(=O)N[C@]2(C(=O)NS(=O)(=O)C3(C)CC3)C[C@H]2/C=C\CC[C@H](C)C1.

What is the InChIKey of (1S,4R,6S,7Z,11S,13R,18R)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-13-ethyl-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 LBEQMVGWSKNMKW-KUILWRCRSA-N. The full InChI is InChI=1S/C36H46N4O8S/c1-4-23-17-22(2)7-5-6-8-24-20-36(24,34(43)39-49(44,45)35(3)12-13-35)38-32(42)28-19-25(21-40(28)30(41)18-23)48-33-27-9-10-29-31(47-16-15-46-29)26(27)11-14-37-33/h6,8-11,14,22-25,28H,4-5,7,12-13,15-21H2,1-3H3,(H,38,42)(H,39,43)/b8-6-/t22-,23+,24+,25+,28-,36+/m0/s1.

What are the key properties of (1S,4R,6S,7Z,11S,13R,18R)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-13-ethyl-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,11S,13R,18R)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-13-ethyl-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 694.85 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,11S,13R,18R)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-13-ethyl-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 71005388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).