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

C36H48IN5O7S — CID 89182383

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

(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-(dimethylamino)-4-methoxyisoquinolin-1-yl]oxy-14-iodo-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 89182383) has the molecular formula C36H48IN5O7S and a molecular weight of 821.78 g/mol. Its IUPAC name is (1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-(dimethylamino)-4-methoxyisoquinolin-1-yl]oxy-14-iodo-11,13-dimethyl-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,11R,13R,14S,18R)-18-[6-(dimethylamino)-4-methoxyisoquinolin-1-yl]oxy-14-iodo-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 89182383
• Molecular Formula: C36H48IN5O7S
• Molecular Weight: 821.78 g/mol
• Exact Mass: 821.23
• IUPAC Name: (1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-(dimethylamino)-4-methoxyisoquinolin-1-yl]oxy-14-iodo-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: COc1cnc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CC[C@@H](C)C[C@@H](C)[C@H](I)C(=O)N3C2)c2ccc(N(C)C)cc12
• InChI: InChI=1S/C36H48IN5O7S/c1-21-9-7-8-10-23-18-36(23,34(45)40-50(46,47)35(3)13-14-35)39-31(43)28-17-25(20-42(28)33(44)30(37)22(2)15-21)49-32-26-12-11-24(41(4)5)16-27(26)29(48-6)19-38-32/h8,10-12,16,19,21-23,25,28,30H,7,9,13-15,17-18,20H2,1-6H3,(H,39,43)(H,40,45)/b10-8-/t21-,22-,23-,25-,28+,30+,36-/m1/s1
• InChIKey: MSXRRMQKUMMSCI-DSOQHYMJSA-N
• XLogP: 4.35
• TPSA: 147.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	821.78
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-(dimethylamino)-4-methoxyisoquinolin-1-yl]oxy-14-iodo-11,13-dimethyl-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,11R,13R,14S,18R)-18-[6-(dimethylamino)-4-methoxyisoquinolin-1-yl]oxy-14-iodo-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 89182383) is (1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-(dimethylamino)-4-methoxyisoquinolin-1-yl]oxy-14-iodo-11,13-dimethyl-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,11R,13R,14S,18R)-18-[6-(dimethylamino)-4-methoxyisoquinolin-1-yl]oxy-14-iodo-11,13-dimethyl-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,11R,13R,14S,18R)-18-[6-(dimethylamino)-4-methoxyisoquinolin-1-yl]oxy-14-iodo-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is COc1cnc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CC[C@@H](C)C[C@@H](C)[C@H](I)C(=O)N3C2)c2ccc(N(C)C)cc12.

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

The InChIKey is MSXRRMQKUMMSCI-DSOQHYMJSA-N. The full InChI is InChI=1S/C36H48IN5O7S/c1-21-9-7-8-10-23-18-36(23,34(45)40-50(46,47)35(3)13-14-35)39-31(43)28-17-25(20-42(28)33(44)30(37)22(2)15-21)49-32-26-12-11-24(41(4)5)16-27(26)29(48-6)19-38-32/h8,10-12,16,19,21-23,25,28,30H,7,9,13-15,17-18,20H2,1-6H3,(H,39,43)(H,40,45)/b10-8-/t21-,22-,23-,25-,28+,30+,36-/m1/s1.

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

(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-(dimethylamino)-4-methoxyisoquinolin-1-yl]oxy-14-iodo-11,13-dimethyl-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 821.78 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-(dimethylamino)-4-methoxyisoquinolin-1-yl]oxy-14-iodo-11,13-dimethyl-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 89182383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).