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

C44H56N4O9S — CID 71005472

About (1S,4R,6S,7Z,11R,13R,18R)-18-[4,6-dimethoxy-3-(4-propan-2-yloxyphenyl)isoquinolin-1-yl]oxy-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,18R)-18-[4,6-dimethoxy-3-(4-propan-2-yloxyphenyl)isoquinolin-1-yl]oxy-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 71005472) has the molecular formula C44H56N4O9S and a molecular weight of 817.02 g/mol. Its IUPAC name is (1S,4R,6S,7Z,11R,13R,18R)-18-[4,6-dimethoxy-3-(4-propan-2-yloxyphenyl)isoquinolin-1-yl]oxy-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,18R)-18-[4,6-dimethoxy-3-(4-propan-2-yloxyphenyl)isoquinolin-1-yl]oxy-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: 71005472
• Molecular Formula: C44H56N4O9S
• Molecular Weight: 817.02 g/mol
• Exact Mass: 816.38
• IUPAC Name: (1S,4R,6S,7Z,11R,13R,18R)-18-[4,6-dimethoxy-3-(4-propan-2-yloxyphenyl)isoquinolin-1-yl]oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)CC(=O)N4C3)nc(-c3ccc(OC(C)C)cc3)c(OC)c2c1
• InChI: InChI=1S/C44H56N4O9S/c1-26(2)56-31-14-12-29(13-15-31)38-39(55-7)35-22-32(54-6)16-17-34(35)41(45-38)57-33-23-36-40(50)46-44(42(51)47-58(52,53)43(5)18-19-43)24-30(44)11-9-8-10-27(3)20-28(4)21-37(49)48(36)25-33/h9,11-17,22,26-28,30,33,36H,8,10,18-21,23-25H2,1-7H3,(H,46,50)(H,47,51)/b11-9-/t27-,28-,30-,33-,36+,44-/m1/s1
• InChIKey: OUWVFNIUELUUSP-YAAFZSIBSA-N
• XLogP: 6.33
• TPSA: 162.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.02
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
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,11R,13R,18R)-18-[4,6-dimethoxy-3-(4-propan-2-yloxyphenyl)isoquinolin-1-yl]oxy-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,18R)-18-[4,6-dimethoxy-3-(4-propan-2-yloxyphenyl)isoquinolin-1-yl]oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 71005472) is (1S,4R,6S,7Z,11R,13R,18R)-18-[4,6-dimethoxy-3-(4-propan-2-yloxyphenyl)isoquinolin-1-yl]oxy-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,18R)-18-[4,6-dimethoxy-3-(4-propan-2-yloxyphenyl)isoquinolin-1-yl]oxy-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,18R)-18-[4,6-dimethoxy-3-(4-propan-2-yloxyphenyl)isoquinolin-1-yl]oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)CC(=O)N4C3)nc(-c3ccc(OC(C)C)cc3)c(OC)c2c1.

What is the InChIKey of (1S,4R,6S,7Z,11R,13R,18R)-18-[4,6-dimethoxy-3-(4-propan-2-yloxyphenyl)isoquinolin-1-yl]oxy-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 OUWVFNIUELUUSP-YAAFZSIBSA-N. The full InChI is InChI=1S/C44H56N4O9S/c1-26(2)56-31-14-12-29(13-15-31)38-39(55-7)35-22-32(54-6)16-17-34(35)41(45-38)57-33-23-36-40(50)46-44(42(51)47-58(52,53)43(5)18-19-43)24-30(44)11-9-8-10-27(3)20-28(4)21-37(49)48(36)25-33/h9,11-17,22,26-28,30,33,36H,8,10,18-21,23-25H2,1-7H3,(H,46,50)(H,47,51)/b11-9-/t27-,28-,30-,33-,36+,44-/m1/s1.

What are the key properties of (1S,4R,6S,7Z,11R,13R,18R)-18-[4,6-dimethoxy-3-(4-propan-2-yloxyphenyl)isoquinolin-1-yl]oxy-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,18R)-18-[4,6-dimethoxy-3-(4-propan-2-yloxyphenyl)isoquinolin-1-yl]oxy-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 817.02 g/mol, XLogP of 6.33, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,11R,13R,18R)-18-[4,6-dimethoxy-3-(4-propan-2-yloxyphenyl)isoquinolin-1-yl]oxy-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 71005472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).