(1S,4R,6S,17R)-N-cyclopropylsulfonyl-17-[6-methoxy-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide

C36H44N6O7S2 — CID 90774271

About (1S,4R,6S,17R)-N-cyclopropylsulfonyl-17-[6-methoxy-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide

(1S,4R,6S,17R)-N-cyclopropylsulfonyl-17-[6-methoxy-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (PubChem CID 90774271) has the molecular formula C36H44N6O7S2 and a molecular weight of 736.92 g/mol. Its IUPAC name is (1S,4R,6S,17R)-N-cyclopropylsulfonyl-17-[6-methoxy-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,17R)-N-cyclopropylsulfonyl-17-[6-methoxy-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
• PubChem CID: 90774271
• Molecular Formula: C36H44N6O7S2
• Molecular Weight: 736.92 g/mol
• Exact Mass: 736.27
• IUPAC Name: (1S,4R,6S,17R)-N-cyclopropylsulfonyl-17-[6-methoxy-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5C=CCCCCN(C)C(=O)N4C3)nc(-c3nc(C(C)C)cs3)cc2c1
• InChI: InChI=1S/C36H44N6O7S2/c1-21(2)29-20-50-33(38-29)28-16-22-15-24(48-4)10-13-27(22)32(37-28)49-25-17-30-31(43)39-36(34(44)40-51(46,47)26-11-12-26)18-23(36)9-7-5-6-8-14-41(3)35(45)42(30)19-25/h7,9-10,13,15-16,20-21,23,25-26,30H,5-6,8,11-12,14,17-19H2,1-4H3,(H,39,43)(H,40,44)/t23-,25-,30+,36-/m1/s1
• InChIKey: HPGHHPMEJDHUBA-FDPPHXCKSA-N
• XLogP: 4.59
• TPSA: 160.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	736.92
LogP ≤ 5	4.59
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,17R)-N-cyclopropylsulfonyl-17-[6-methoxy-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,17R)-N-cyclopropylsulfonyl-17-[6-methoxy-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (CID 90774271) is (1S,4R,6S,17R)-N-cyclopropylsulfonyl-17-[6-methoxy-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6S,17R)-N-cyclopropylsulfonyl-17-[6-methoxy-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,17R)-N-cyclopropylsulfonyl-17-[6-methoxy-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5C=CCCCCN(C)C(=O)N4C3)nc(-c3nc(C(C)C)cs3)cc2c1.

What is the InChIKey of (1S,4R,6S,17R)-N-cyclopropylsulfonyl-17-[6-methoxy-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?

The InChIKey is HPGHHPMEJDHUBA-FDPPHXCKSA-N. The full InChI is InChI=1S/C36H44N6O7S2/c1-21(2)29-20-50-33(38-29)28-16-22-15-24(48-4)10-13-27(22)32(37-28)49-25-17-30-31(43)39-36(34(44)40-51(46,47)26-11-12-26)18-23(36)9-7-5-6-8-14-41(3)35(45)42(30)19-25/h7,9-10,13,15-16,20-21,23,25-26,30H,5-6,8,11-12,14,17-19H2,1-4H3,(H,39,43)(H,40,44)/t23-,25-,30+,36-/m1/s1.

What are the key properties of (1S,4R,6S,17R)-N-cyclopropylsulfonyl-17-[6-methoxy-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?

(1S,4R,6S,17R)-N-cyclopropylsulfonyl-17-[6-methoxy-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide has a molecular weight of 736.92 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,17R)-N-cyclopropylsulfonyl-17-[6-methoxy-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide is sourced from PubChem (CID 90774271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).