propan-2-yl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(5-chloro-3-propoxyisoquinolin-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 propan-2-yl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(5-chloro-3-propoxyisoquinolin-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

propan-2-yl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(5-chloro-3-propoxyisoquinolin-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 157453840) has the molecular formula C42H56ClN3O9S and a molecular weight of 814.44 g/mol. Its IUPAC name is propan-2-yl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(5-chloro-3-propoxyisoquinolin-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	propan-2-yl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(5-chloro-3-propoxyisoquinolin-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	157453840
Molecular Formula	C42H56ClN3O9S
Molecular Weight	814.44 g/mol
Exact Mass	813.34
IUPAC Name	propan-2-yl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(5-chloro-3-propoxyisoquinolin-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	CCCOc1cc2c(Cl)cccc2c(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(=O)N3C2)n1
InChI	InChI=1S/C42H56ClN3O9S/c1-7-17-53-36-20-32-30(13-10-14-33(32)43)38(44-36)55-29-19-34-35(47)23-42(40(50)45-56(51,52)41(6)15-16-41)22-28(42)12-9-8-11-26(4)18-27(5)31(39(49)46(34)24-29)21-37(48)54-25(2)3/h9-10,12-14,20,25-29,31,34H,7-8,11,15-19,21-24H2,1-6H3,(H,45,50)/b12-9-/t26-,27+,28+,29+,31-,34-,42+/m0/s1
InChIKey	XWWQXLXSWDJZCG-PHVREJAZSA-N
XLogP	6.96
TPSA	158.27 Å²
H-Bond Donors	1
H-Bond Acceptors	10
Rotatable Bonds	11
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 propan-2-yl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(5-chloro-3-propoxyisoquinolin-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 propan-2-yl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(5-chloro-3-propoxyisoquinolin-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 157453840) is propan-2-yl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(5-chloro-3-propoxyisoquinolin-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 propan-2-yl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(5-chloro-3-propoxyisoquinolin-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 propan-2-yl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(5-chloro-3-propoxyisoquinolin-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 CCCOc1cc2c(Cl)cccc2c(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(=O)N3C2)n1.

What is the InChIKey of propan-2-yl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(5-chloro-3-propoxyisoquinolin-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 XWWQXLXSWDJZCG-PHVREJAZSA-N. The full InChI is InChI=1S/C42H56ClN3O9S/c1-7-17-53-36-20-32-30(13-10-14-33(32)43)38(44-36)55-29-19-34-35(47)23-42(40(50)45-56(51,52)41(6)15-16-41)22-28(42)12-9-8-11-26(4)18-27(5)31(39(49)46(34)24-29)21-37(48)54-25(2)3/h9-10,12-14,20,25-29,31,34H,7-8,11,15-19,21-24H2,1-6H3,(H,45,50)/b12-9-/t26-,27+,28+,29+,31-,34-,42+/m0/s1.

What are the key properties of propan-2-yl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(5-chloro-3-propoxyisoquinolin-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?

propan-2-yl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(5-chloro-3-propoxyisoquinolin-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, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(5-chloro-3-propoxyisoquinolin-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 157453840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).