tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(7-chloro-4-ethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

About tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(7-chloro-4-ethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(7-chloro-4-ethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (PubChem CID 147390199) has the molecular formula C42H56ClN3O9S and a molecular weight of 814.44 g/mol. Its IUPAC name is tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(7-chloro-4-ethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

Molecular Properties

Compound Name	tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(7-chloro-4-ethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
PubChem CID	147390199
Molecular Formula	C42H56ClN3O9S
Molecular Weight	814.44 g/mol
Exact Mass	813.34
IUPAC Name	tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(7-chloro-4-ethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
SMILES	CCOc1cnc(O[C@@H]2C[C@H]3C(=O)C[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](CC(=O)OC(C)(C)C)C(=O)N3C2)c2cc(Cl)ccc12
InChI	InChI=1S/C42H56ClN3O9S/c1-8-53-35-23-44-37(32-18-28(43)13-14-30(32)35)54-29-19-33-34(47)22-42(39(50)45-56(51,52)41(7)15-16-41)21-27(42)12-10-9-11-25(2)17-26(3)31(38(49)46(33)24-29)20-36(48)55-40(4,5)6/h10,12-14,18,23,25-27,29,31,33H,8-9,11,15-17,19-22,24H2,1-7H3,(H,45,50)/b12-10-/t25-,26-,27-,29-,31+,33+,42-/m1/s1
InChIKey	DMSDEIFAGDWCPC-PSJQHSJOSA-N
XLogP	6.96
TPSA	158.27 Å²
H-Bond Donors	1
H-Bond Acceptors	10
Rotatable Bonds	9
Heavy Atoms	56
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.44
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(7-chloro-4-ethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The IUPAC name of tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(7-chloro-4-ethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (CID 147390199) is tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(7-chloro-4-ethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

What is the SMILES notation for tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(7-chloro-4-ethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The canonical SMILES for tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(7-chloro-4-ethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is CCOc1cnc(O[C@@H]2C[C@H]3C(=O)C[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](CC(=O)OC(C)(C)C)C(=O)N3C2)c2cc(Cl)ccc12.

What is the InChIKey of tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(7-chloro-4-ethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The InChIKey is DMSDEIFAGDWCPC-PSJQHSJOSA-N. The full InChI is InChI=1S/C42H56ClN3O9S/c1-8-53-35-23-44-37(32-18-28(43)13-14-30(32)35)54-29-19-33-34(47)22-42(39(50)45-56(51,52)41(7)15-16-41)21-27(42)12-10-9-11-25(2)17-26(3)31(38(49)46(33)24-29)20-36(48)55-40(4,5)6/h10,12-14,18,23,25-27,29,31,33H,8-9,11,15-17,19-22,24H2,1-7H3,(H,45,50)/b12-10-/t25-,26-,27-,29-,31+,33+,42-/m1/s1.

What are the key properties of tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(7-chloro-4-ethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(7-chloro-4-ethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate has a molecular weight of 814.44 g/mol, XLogP of 6.96, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(7-chloro-4-ethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is sourced from PubChem (CID 147390199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).