(1R,4R,6S,7Z,15R,17R)-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid;(1R,3S,4Z,12R,14R)-14-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-10-methyl-18-oxa-10,20-diazatetracyclo[15.2.1.01,3.012,16]icosa-4,17(20)-diene-11,19-dione

C71H83N7O11S2 — CID 160710420

About (1R,4R,6S,7Z,15R,17R)-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid;(1R,3S,4Z,12R,14R)-14-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-10-methyl-18-oxa-10,20-diazatetracyclo[15.2.1.01,3.012,16]icosa-4,17(20)-diene-11,19-dione

(1R,4R,6S,7Z,15R,17R)-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid;(1R,3S,4Z,12R,14R)-14-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-10-methyl-18-oxa-10,20-diazatetracyclo[15.2.1.01,3.012,16]icosa-4,17(20)-diene-11,19-dione (PubChem CID 160710420) has the molecular formula C71H83N7O11S2 and a molecular weight of 1274.62 g/mol. Its IUPAC name is (1R,4R,6S,7Z,15R,17R)-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid;(1R,3S,4Z,12R,14R)-14-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-10-methyl-18-oxa-10,20-diazatetracyclo[15.2.1.01,3.012,16]icosa-4,17(20)-diene-11,19-dione.

Molecular Properties

• Compound Name: (1R,4R,6S,7Z,15R,17R)-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid;(1R,3S,4Z,12R,14R)-14-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-10-methyl-18-oxa-10,20-diazatetracyclo[15.2.1.01,3.012,16]icosa-4,17(20)-diene-11,19-dione
• PubChem CID: 160710420
• Molecular Formula: C71H83N7O11S2
• Molecular Weight: 1274.62 g/mol
• Exact Mass: 1273.56
• IUPAC Name: (1R,4R,6S,7Z,15R,17R)-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid;(1R,3S,4Z,12R,14R)-14-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-10-methyl-18-oxa-10,20-diazatetracyclo[15.2.1.01,3.012,16]icosa-4,17(20)-diene-11,19-dione
• SMILES: COc1ccc2c(O[C@@H]3CC4C5=N[C@@]6(C[C@H]6/C=C\CCCCN(C)C(=O)[C@@H]4C3)C(=O)O5)cc(-c3nc(C(C)C)cs3)nc2c1C.COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)O)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
• InChI: InChI=1S/C36H43N3O6S.C35H40N4O5S/c1-20(2)28-19-46-33(38-28)27-16-31(24-11-12-30(44-5)21(3)32(24)37-27)45-23-14-25-26(15-23)34(41)39(4)13-9-7-6-8-10-22-17-36(22,35(42)43)18-29(25)40;1-19(2)27-18-45-32(37-27)26-16-29(23-11-12-28(42-5)20(3)30(23)36-26)43-22-14-24-25(15-22)33(40)39(4)13-9-7-6-8-10-21-17-35(21)34(41)44-31(24)38-35/h8,10-12,16,19-20,22-23,25-26H,6-7,9,13-15,17-18H2,1-5H3,(H,42,43);8,10-12,16,18-19,21-22,24-25H,6-7,9,13-15,17H2,1-5H3/b2*10-8-/t22-,23-,25-,26-,36-;21-,22-,24?,25-,35-/m11/s1
• InChIKey: RRUAWPKNAYDOMP-LEXKPJKVSA-N
• XLogP: 13.31
• TPSA: 222.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1274.62
LogP ≤ 5	13.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,4R,6S,7Z,15R,17R)-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid;(1R,3S,4Z,12R,14R)-14-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-10-methyl-18-oxa-10,20-diazatetracyclo[15.2.1.01,3.012,16]icosa-4,17(20)-diene-11,19-dione?

The IUPAC name of (1R,4R,6S,7Z,15R,17R)-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid;(1R,3S,4Z,12R,14R)-14-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-10-methyl-18-oxa-10,20-diazatetracyclo[15.2.1.01,3.012,16]icosa-4,17(20)-diene-11,19-dione (CID 160710420) is (1R,4R,6S,7Z,15R,17R)-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid;(1R,3S,4Z,12R,14R)-14-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-10-methyl-18-oxa-10,20-diazatetracyclo[15.2.1.01,3.012,16]icosa-4,17(20)-diene-11,19-dione.

What is the SMILES notation for (1R,4R,6S,7Z,15R,17R)-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid;(1R,3S,4Z,12R,14R)-14-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-10-methyl-18-oxa-10,20-diazatetracyclo[15.2.1.01,3.012,16]icosa-4,17(20)-diene-11,19-dione?

The canonical SMILES for (1R,4R,6S,7Z,15R,17R)-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid;(1R,3S,4Z,12R,14R)-14-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-10-methyl-18-oxa-10,20-diazatetracyclo[15.2.1.01,3.012,16]icosa-4,17(20)-diene-11,19-dione is COc1ccc2c(O[C@@H]3CC4C5=N[C@@]6(C[C@H]6/C=C\CCCCN(C)C(=O)[C@@H]4C3)C(=O)O5)cc(-c3nc(C(C)C)cs3)nc2c1C.COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)O)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C.

What is the InChIKey of (1R,4R,6S,7Z,15R,17R)-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid;(1R,3S,4Z,12R,14R)-14-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-10-methyl-18-oxa-10,20-diazatetracyclo[15.2.1.01,3.012,16]icosa-4,17(20)-diene-11,19-dione?

The InChIKey is RRUAWPKNAYDOMP-LEXKPJKVSA-N. The full InChI is InChI=1S/C36H43N3O6S.C35H40N4O5S/c1-20(2)28-19-46-33(38-28)27-16-31(24-11-12-30(44-5)21(3)32(24)37-27)45-23-14-25-26(15-23)34(41)39(4)13-9-7-6-8-10-22-17-36(22,35(42)43)18-29(25)40;1-19(2)27-18-45-32(37-27)26-16-29(23-11-12-28(42-5)20(3)30(23)36-26)43-22-14-24-25(15-22)33(40)39(4)13-9-7-6-8-10-21-17-35(21)34(41)44-31(24)38-35/h8,10-12,16,19-20,22-23,25-26H,6-7,9,13-15,17-18H2,1-5H3,(H,42,43);8,10-12,16,18-19,21-22,24-25H,6-7,9,13-15,17H2,1-5H3/b2*10-8-/t22-,23-,25-,26-,36-;21-,22-,24?,25-,35-/m11/s1.

What are the key properties of (1R,4R,6S,7Z,15R,17R)-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid;(1R,3S,4Z,12R,14R)-14-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-10-methyl-18-oxa-10,20-diazatetracyclo[15.2.1.01,3.012,16]icosa-4,17(20)-diene-11,19-dione?

(1R,4R,6S,7Z,15R,17R)-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid;(1R,3S,4Z,12R,14R)-14-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-10-methyl-18-oxa-10,20-diazatetracyclo[15.2.1.01,3.012,16]icosa-4,17(20)-diene-11,19-dione has a molecular weight of 1274.62 g/mol, XLogP of 13.31, 11 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4R,6S,7Z,15R,17R)-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid;(1R,3S,4Z,12R,14R)-14-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-10-methyl-18-oxa-10,20-diazatetracyclo[15.2.1.01,3.012,16]icosa-4,17(20)-diene-11,19-dione is sourced from PubChem (CID 160710420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).