(1R,2R,9R,10R,11S,12S,16R)-9-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

C33H33N3O7S2 — CID 19252466

About (1R,2R,9R,10R,11S,12S,16R)-9-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

(1R,2R,9R,10R,11S,12S,16R)-9-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (PubChem CID 19252466) has the molecular formula C33H33N3O7S2 and a molecular weight of 647.77 g/mol. Its IUPAC name is (1R,2R,9R,10R,11S,12S,16R)-9-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.

Molecular Properties

• Compound Name: (1R,2R,9R,10R,11S,12S,16R)-9-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
• PubChem CID: 19252466
• Molecular Formula: C33H33N3O7S2
• Molecular Weight: 647.77 g/mol
• Exact Mass: 647.18
• IUPAC Name: (1R,2R,9R,10R,11S,12S,16R)-9-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
• SMILES: COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@@H]([C@@H]5C(=O)N(c6ccc(C)cc6)C(=O)[C@@H]45)[C@H]23)ccc1OCC(=O)N1CCOCC1
• InChI: InChI=1S/C33H33N3O7S2/c1-16-3-6-18(7-4-16)36-31(38)26-19-14-20(27(26)32(36)39)28-25(19)24(29-30(44-28)34-33(40)45-29)17-5-8-21(22(13-17)41-2)43-15-23(37)35-9-11-42-12-10-35/h3-8,13,19-20,24-28H,9-12,14-15H2,1-2H3,(H,34,40)/t19-,20-,24+,25-,26+,27+,28-/m1/s1
• InChIKey: USBISSYHYLOOLQ-ZQHLGISOSA-N
• XLogP: 3.67
• TPSA: 118.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.77
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2R,9R,10R,11S,12S,16R)-9-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

The IUPAC name of (1R,2R,9R,10R,11S,12S,16R)-9-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (CID 19252466) is (1R,2R,9R,10R,11S,12S,16R)-9-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.

What is the SMILES notation for (1R,2R,9R,10R,11S,12S,16R)-9-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

The canonical SMILES for (1R,2R,9R,10R,11S,12S,16R)-9-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@@H]([C@@H]5C(=O)N(c6ccc(C)cc6)C(=O)[C@@H]45)[C@H]23)ccc1OCC(=O)N1CCOCC1.

What is the InChIKey of (1R,2R,9R,10R,11S,12S,16R)-9-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

The InChIKey is USBISSYHYLOOLQ-ZQHLGISOSA-N. The full InChI is InChI=1S/C33H33N3O7S2/c1-16-3-6-18(7-4-16)36-31(38)26-19-14-20(27(26)32(36)39)28-25(19)24(29-30(44-28)34-33(40)45-29)17-5-8-21(22(13-17)41-2)43-15-23(37)35-9-11-42-12-10-35/h3-8,13,19-20,24-28H,9-12,14-15H2,1-2H3,(H,34,40)/t19-,20-,24+,25-,26+,27+,28-/m1/s1.

What are the key properties of (1R,2R,9R,10R,11S,12S,16R)-9-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

(1R,2R,9R,10R,11S,12S,16R)-9-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione has a molecular weight of 647.77 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,9R,10R,11S,12S,16R)-9-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is sourced from PubChem (CID 19252466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).