ethyl (1S,4R,6R,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-14,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylate

C45H56N4O7S — CID 147590478

About ethyl (1S,4R,6R,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-14,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylate

ethyl (1S,4R,6R,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-14,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylate (PubChem CID 147590478) has the molecular formula C45H56N4O7S and a molecular weight of 797.03 g/mol. Its IUPAC name is ethyl (1S,4R,6R,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-14,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylate.

Molecular Properties

• Compound Name: ethyl (1S,4R,6R,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-14,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylate
• PubChem CID: 147590478
• Molecular Formula: C45H56N4O7S
• Molecular Weight: 797.03 g/mol
• Exact Mass: 796.39
• IUPAC Name: ethyl (1S,4R,6R,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-14,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylate
• SMILES: CCOC(=O)[C@]12CC(=O)[C@@H]3C[C@@H](Oc4cc(-c5nc(C(C)C)cs5)nc5c(C)c(OC)ccc45)CN3C(=O)N(Cc3ccc(OC)cc3)CCCCCCC[C@@H]1C2
• InChI: InChI=1S/C45H56N4O7S/c1-7-55-43(51)45-23-31(45)13-11-9-8-10-12-20-48(25-30-14-16-32(53-5)17-15-30)44(52)49-26-33(21-37(49)38(50)24-45)56-40-22-35(42-47-36(27-57-42)28(2)3)46-41-29(4)39(54-6)19-18-34(40)41/h14-19,22,27-28,31,33,37H,7-13,20-21,23-26H2,1-6H3/t31-,33-,37+,45-/m1/s1
• InChIKey: FYEUEKLSACLHPR-FETZIODWSA-N
• XLogP: 9.13
• TPSA: 120.39 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.03
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4R,6R,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-14,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylate?

The IUPAC name of ethyl (1S,4R,6R,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-14,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylate (CID 147590478) is ethyl (1S,4R,6R,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-14,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylate.

What is the SMILES notation for ethyl (1S,4R,6R,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-14,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylate?

The canonical SMILES for ethyl (1S,4R,6R,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-14,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylate is CCOC(=O)[C@]12CC(=O)[C@@H]3C[C@@H](Oc4cc(-c5nc(C(C)C)cs5)nc5c(C)c(OC)ccc45)CN3C(=O)N(Cc3ccc(OC)cc3)CCCCCCC[C@@H]1C2.

What is the InChIKey of ethyl (1S,4R,6R,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-14,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylate?

The InChIKey is FYEUEKLSACLHPR-FETZIODWSA-N. The full InChI is InChI=1S/C45H56N4O7S/c1-7-55-43(51)45-23-31(45)13-11-9-8-10-12-20-48(25-30-14-16-32(53-5)17-15-30)44(52)49-26-33(21-37(49)38(50)24-45)56-40-22-35(42-47-36(27-57-42)28(2)3)46-41-29(4)39(54-6)19-18-34(40)41/h14-19,22,27-28,31,33,37H,7-13,20-21,23-26H2,1-6H3/t31-,33-,37+,45-/m1/s1.

What are the key properties of ethyl (1S,4R,6R,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-14,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylate?

ethyl (1S,4R,6R,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-14,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylate has a molecular weight of 797.03 g/mol, XLogP of 9.13, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1S,4R,6R,18R)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-14,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylate is sourced from PubChem (CID 147590478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).