(2'S,5R,8S,10R)-2'-ethenyl-10-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-17-methyl-2,2-dioxospiro[2λ6-thia-3,6,12,17,22-pentazatricyclo[21.4.0.08,12]heptacosa-1(27),23,25-triene-5,1'-cyclopropane]-4,7,13-trione

C42H52N8O7S2 — CID 59493642

About (2'S,5R,8S,10R)-2'-ethenyl-10-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-17-methyl-2,2-dioxospiro[2λ6-thia-3,6,12,17,22-pentazatricyclo[21.4.0.08,12]heptacosa-1(27),23,25-triene-5,1'-cyclopropane]-4,7,13-trione

(2'S,5R,8S,10R)-2'-ethenyl-10-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-17-methyl-2,2-dioxospiro[2λ6-thia-3,6,12,17,22-pentazatricyclo[21.4.0.08,12]heptacosa-1(27),23,25-triene-5,1'-cyclopropane]-4,7,13-trione (PubChem CID 59493642) has the molecular formula C42H52N8O7S2 and a molecular weight of 845.06 g/mol. Its IUPAC name is (2'S,5R,8S,10R)-2'-ethenyl-10-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-17-methyl-2,2-dioxospiro[2λ6-thia-3,6,12,17,22-pentazatricyclo[21.4.0.08,12]heptacosa-1(27),23,25-triene-5,1'-cyclopropane]-4,7,13-trione.

Molecular Properties

• Compound Name: (2'S,5R,8S,10R)-2'-ethenyl-10-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-17-methyl-2,2-dioxospiro[2λ6-thia-3,6,12,17,22-pentazatricyclo[21.4.0.08,12]heptacosa-1(27),23,25-triene-5,1'-cyclopropane]-4,7,13-trione
• PubChem CID: 59493642
• Molecular Formula: C42H52N8O7S2
• Molecular Weight: 845.06 g/mol
• Exact Mass: 844.34
• IUPAC Name: (2'S,5R,8S,10R)-2'-ethenyl-10-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-17-methyl-2,2-dioxospiro[2λ6-thia-3,6,12,17,22-pentazatricyclo[21.4.0.08,12]heptacosa-1(27),23,25-triene-5,1'-cyclopropane]-4,7,13-trione
• SMILES: C=C[C@@H]1C[C@@]12NC(=O)[C@@H]1C[C@@H](Oc3cc(-c4csc(NC(C)C)n4)nc4cc(OC)ccc34)CN1C(=O)CCCN(C)CCCCNc1ccccc1S(=O)(=O)NC2=O
• InChI: InChI=1S/C42H52N8O7S2/c1-6-27-23-42(27)40(53)48-59(54,55)37-13-8-7-12-31(37)43-17-9-10-18-49(4)19-11-14-38(51)50-24-29(21-35(50)39(52)47-42)57-36-22-33(34-25-58-41(46-34)44-26(2)3)45-32-20-28(56-5)15-16-30(32)36/h6-8,12-13,15-16,20,22,25-27,29,35,43H,1,9-11,14,17-19,21,23-24H2,2-5H3,(H,44,46)(H,47,52)(H,48,53)/t27-,29-,35+,42-/m1/s1
• InChIKey: NAYDYVHHZVDREG-GENBPWFDSA-N
• XLogP: 5.02
• TPSA: 184.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	845.06
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2'S,5R,8S,10R)-2'-ethenyl-10-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-17-methyl-2,2-dioxospiro[2λ6-thia-3,6,12,17,22-pentazatricyclo[21.4.0.08,12]heptacosa-1(27),23,25-triene-5,1'-cyclopropane]-4,7,13-trione?

The IUPAC name of (2'S,5R,8S,10R)-2'-ethenyl-10-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-17-methyl-2,2-dioxospiro[2λ6-thia-3,6,12,17,22-pentazatricyclo[21.4.0.08,12]heptacosa-1(27),23,25-triene-5,1'-cyclopropane]-4,7,13-trione (CID 59493642) is (2'S,5R,8S,10R)-2'-ethenyl-10-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-17-methyl-2,2-dioxospiro[2λ6-thia-3,6,12,17,22-pentazatricyclo[21.4.0.08,12]heptacosa-1(27),23,25-triene-5,1'-cyclopropane]-4,7,13-trione.

What is the SMILES notation for (2'S,5R,8S,10R)-2'-ethenyl-10-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-17-methyl-2,2-dioxospiro[2λ6-thia-3,6,12,17,22-pentazatricyclo[21.4.0.08,12]heptacosa-1(27),23,25-triene-5,1'-cyclopropane]-4,7,13-trione?

The canonical SMILES for (2'S,5R,8S,10R)-2'-ethenyl-10-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-17-methyl-2,2-dioxospiro[2λ6-thia-3,6,12,17,22-pentazatricyclo[21.4.0.08,12]heptacosa-1(27),23,25-triene-5,1'-cyclopropane]-4,7,13-trione is C=C[C@@H]1C[C@@]12NC(=O)[C@@H]1C[C@@H](Oc3cc(-c4csc(NC(C)C)n4)nc4cc(OC)ccc34)CN1C(=O)CCCN(C)CCCCNc1ccccc1S(=O)(=O)NC2=O.

What is the InChIKey of (2'S,5R,8S,10R)-2'-ethenyl-10-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-17-methyl-2,2-dioxospiro[2λ6-thia-3,6,12,17,22-pentazatricyclo[21.4.0.08,12]heptacosa-1(27),23,25-triene-5,1'-cyclopropane]-4,7,13-trione?

The InChIKey is NAYDYVHHZVDREG-GENBPWFDSA-N. The full InChI is InChI=1S/C42H52N8O7S2/c1-6-27-23-42(27)40(53)48-59(54,55)37-13-8-7-12-31(37)43-17-9-10-18-49(4)19-11-14-38(51)50-24-29(21-35(50)39(52)47-42)57-36-22-33(34-25-58-41(46-34)44-26(2)3)45-32-20-28(56-5)15-16-30(32)36/h6-8,12-13,15-16,20,22,25-27,29,35,43H,1,9-11,14,17-19,21,23-24H2,2-5H3,(H,44,46)(H,47,52)(H,48,53)/t27-,29-,35+,42-/m1/s1.

What are the key properties of (2'S,5R,8S,10R)-2'-ethenyl-10-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-17-methyl-2,2-dioxospiro[2λ6-thia-3,6,12,17,22-pentazatricyclo[21.4.0.08,12]heptacosa-1(27),23,25-triene-5,1'-cyclopropane]-4,7,13-trione?

(2'S,5R,8S,10R)-2'-ethenyl-10-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-17-methyl-2,2-dioxospiro[2λ6-thia-3,6,12,17,22-pentazatricyclo[21.4.0.08,12]heptacosa-1(27),23,25-triene-5,1'-cyclopropane]-4,7,13-trione has a molecular weight of 845.06 g/mol, XLogP of 5.02, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2'S,5R,8S,10R)-2'-ethenyl-10-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-17-methyl-2,2-dioxospiro[2λ6-thia-3,6,12,17,22-pentazatricyclo[21.4.0.08,12]heptacosa-1(27),23,25-triene-5,1'-cyclopropane]-4,7,13-trione is sourced from PubChem (CID 59493642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).