tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C38H53N7O9S — CID 11422891

About tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 11422891) has the molecular formula C38H53N7O9S and a molecular weight of 783.95 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 11422891
• Molecular Formula: C38H53N7O9S
• Molecular Weight: 783.95 g/mol
• Exact Mass: 783.36
• IUPAC Name: tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCN(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc(N(C)C)cc2c1
• InChI: InChI=1S/C38H53N7O9S/c1-37(2,3)54-36(49)39-29-22-44(6)16-10-8-9-11-24-20-38(24,35(48)42-55(50,51)27-13-14-27)41-32(46)30-19-26(21-45(30)34(29)47)53-33-28-15-12-25(52-7)17-23(28)18-31(40-33)43(4)5/h9,11-12,15,17-18,24,26-27,29-30H,8,10,13-14,16,19-22H2,1-7H3,(H,39,49)(H,41,46)(H,42,48)/b11-9-/t24-,26-,29+,30+,38-/m1/s1
• InChIKey: NSLSJBIBTCHKGM-FQXBNNSTSA-N
• XLogP: 2.32
• TPSA: 188.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.95
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 11422891) is tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCN(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc(N(C)C)cc2c1.

What is the InChIKey of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is NSLSJBIBTCHKGM-FQXBNNSTSA-N. The full InChI is InChI=1S/C38H53N7O9S/c1-37(2,3)54-36(49)39-29-22-44(6)16-10-8-9-11-24-20-38(24,35(48)42-55(50,51)27-13-14-27)41-32(46)30-19-26(21-45(30)34(29)47)53-33-28-15-12-25(52-7)17-23(28)18-31(40-33)43(4)5/h9,11-12,15,17-18,24,26-27,29-30H,8,10,13-14,16,19-22H2,1-7H3,(H,39,49)(H,41,46)(H,42,48)/b11-9-/t24-,26-,29+,30+,38-/m1/s1.

What are the key properties of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 783.95 g/mol, XLogP of 2.32, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 11422891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).