ethyl (1R,4R,6S,7Z,15R,17R)-17-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate;trans-ethyl (1R,2S)-2-ethenyl-1-[[(1R,2R,4R)-2-[hex-5-enyl(methyl)carbamoyl]-4-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate

C70H84N8O12S2 — CID 158722496

About ethyl (1R,4R,6S,7Z,15R,17R)-17-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate;trans-ethyl (1R,2S)-2-ethenyl-1-[[(1R,2R,4R)-2-[hex-5-enyl(methyl)carbamoyl]-4-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate

ethyl (1R,4R,6S,7Z,15R,17R)-17-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate;trans-ethyl (1R,2S)-2-ethenyl-1-[[(1R,2R,4R)-2-[hex-5-enyl(methyl)carbamoyl]-4-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate (PubChem CID 158722496) has the molecular formula C70H84N8O12S2 and a molecular weight of 1293.62 g/mol. Its IUPAC name is ethyl (1R,4R,6S,7Z,15R,17R)-17-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate;trans-ethyl (1R,2S)-2-ethenyl-1-[[(1R,2R,4R)-2-[hex-5-enyl(methyl)carbamoyl]-4-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl (1R,4R,6S,7Z,15R,17R)-17-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate;trans-ethyl (1R,2S)-2-ethenyl-1-[[(1R,2R,4R)-2-[hex-5-enyl(methyl)carbamoyl]-4-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate
• PubChem CID: 158722496
• Molecular Formula: C70H84N8O12S2
• Molecular Weight: 1293.62 g/mol
• Exact Mass: 1292.57
• IUPAC Name: ethyl (1R,4R,6S,7Z,15R,17R)-17-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate;trans-ethyl (1R,2S)-2-ethenyl-1-[[(1R,2R,4R)-2-[hex-5-enyl(methyl)carbamoyl]-4-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate
• SMILES: C=CCCCCN(C)C(=O)[C@@H]1C[C@H](Oc2cc(-c3nccs3)nc3c(C)c(OC)ccc23)C[C@H]1C(=O)N[C@]1(C(=O)OCC)C[C@H]1C=C.CCOC(=O)[C@@]12C[C@H]1/C=C\CCCCN(C)C(=O)[C@@H]1C[C@H](Oc3cc(-c4nccs4)nc4c(C)c(OC)ccc34)C[C@H]1C(=O)N2
• InChI: InChI=1S/C36H44N4O6S.C34H40N4O6S/c1-7-10-11-12-16-40(5)34(42)27-19-24(18-26(27)32(41)39-36(21-23(36)8-2)35(43)45-9-3)46-30-20-28(33-37-15-17-47-33)38-31-22(4)29(44-6)14-13-25(30)31;1-5-43-33(41)34-19-21(34)10-8-6-7-9-14-38(3)32(40)25-17-22(16-24(25)30(39)37-34)44-28-18-26(31-35-13-15-45-31)36-29-20(2)27(42-4)12-11-23(28)29/h7-8,13-15,17,20,23-24,26-27H,1-2,9-12,16,18-19,21H2,3-6H3,(H,39,41);8,10-13,15,18,21-22,24-25H,5-7,9,14,16-17,19H2,1-4H3,(H,37,39)/b;10-8-/t23-,24-,26-,27-,36-;21-,22-,24-,25-,34-/m11/s1
• InChIKey: IKBZGASPSQBQGB-LLAMASGWSA-N
• XLogP: 10.97
• TPSA: 239.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1293.62
LogP ≤ 5	10.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,4R,6S,7Z,15R,17R)-17-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate;trans-ethyl (1R,2S)-2-ethenyl-1-[[(1R,2R,4R)-2-[hex-5-enyl(methyl)carbamoyl]-4-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate?

The IUPAC name of ethyl (1R,4R,6S,7Z,15R,17R)-17-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate;trans-ethyl (1R,2S)-2-ethenyl-1-[[(1R,2R,4R)-2-[hex-5-enyl(methyl)carbamoyl]-4-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate (CID 158722496) is ethyl (1R,4R,6S,7Z,15R,17R)-17-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate;trans-ethyl (1R,2S)-2-ethenyl-1-[[(1R,2R,4R)-2-[hex-5-enyl(methyl)carbamoyl]-4-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate.

What is the SMILES notation for ethyl (1R,4R,6S,7Z,15R,17R)-17-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate;trans-ethyl (1R,2S)-2-ethenyl-1-[[(1R,2R,4R)-2-[hex-5-enyl(methyl)carbamoyl]-4-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate?

The canonical SMILES for ethyl (1R,4R,6S,7Z,15R,17R)-17-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate;trans-ethyl (1R,2S)-2-ethenyl-1-[[(1R,2R,4R)-2-[hex-5-enyl(methyl)carbamoyl]-4-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate is C=CCCCCN(C)C(=O)[C@@H]1C[C@H](Oc2cc(-c3nccs3)nc3c(C)c(OC)ccc23)C[C@H]1C(=O)N[C@]1(C(=O)OCC)C[C@H]1C=C.CCOC(=O)[C@@]12C[C@H]1/C=C\CCCCN(C)C(=O)[C@@H]1C[C@H](Oc3cc(-c4nccs4)nc4c(C)c(OC)ccc34)C[C@H]1C(=O)N2.

What is the InChIKey of ethyl (1R,4R,6S,7Z,15R,17R)-17-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate;trans-ethyl (1R,2S)-2-ethenyl-1-[[(1R,2R,4R)-2-[hex-5-enyl(methyl)carbamoyl]-4-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate?

The InChIKey is IKBZGASPSQBQGB-LLAMASGWSA-N. The full InChI is InChI=1S/C36H44N4O6S.C34H40N4O6S/c1-7-10-11-12-16-40(5)34(42)27-19-24(18-26(27)32(41)39-36(21-23(36)8-2)35(43)45-9-3)46-30-20-28(33-37-15-17-47-33)38-31-22(4)29(44-6)14-13-25(30)31;1-5-43-33(41)34-19-21(34)10-8-6-7-9-14-38(3)32(40)25-17-22(16-24(25)30(39)37-34)44-28-18-26(31-35-13-15-45-31)36-29-20(2)27(42-4)12-11-23(28)29/h7-8,13-15,17,20,23-24,26-27H,1-2,9-12,16,18-19,21H2,3-6H3,(H,39,41);8,10-13,15,18,21-22,24-25H,5-7,9,14,16-17,19H2,1-4H3,(H,37,39)/b;10-8-/t23-,24-,26-,27-,36-;21-,22-,24-,25-,34-/m11/s1.

What are the key properties of ethyl (1R,4R,6S,7Z,15R,17R)-17-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate;trans-ethyl (1R,2S)-2-ethenyl-1-[[(1R,2R,4R)-2-[hex-5-enyl(methyl)carbamoyl]-4-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate?

ethyl (1R,4R,6S,7Z,15R,17R)-17-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate;trans-ethyl (1R,2S)-2-ethenyl-1-[[(1R,2R,4R)-2-[hex-5-enyl(methyl)carbamoyl]-4-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate has a molecular weight of 1293.62 g/mol, XLogP of 10.97, 21 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1R,4R,6S,7Z,15R,17R)-17-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate;trans-ethyl (1R,2S)-2-ethenyl-1-[[(1R,2R,4R)-2-[hex-5-enyl(methyl)carbamoyl]-4-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 158722496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).