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

C33H32N4O8S2 — CID 19252969

About (1R,2R,9R,10R,11S,12S,16R)-9-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-14-(4-nitrophenyl)-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-oxo-2-piperidin-1-ylethoxy)phenyl]-14-(4-nitrophenyl)-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 19252969) has the molecular formula C33H32N4O8S2 and a molecular weight of 676.77 g/mol. Its IUPAC name is (1R,2R,9R,10R,11S,12S,16R)-9-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-14-(4-nitrophenyl)-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-oxo-2-piperidin-1-ylethoxy)phenyl]-14-(4-nitrophenyl)-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: 19252969
• Molecular Formula: C33H32N4O8S2
• Molecular Weight: 676.77 g/mol
• Exact Mass: 676.17
• IUPAC Name: (1R,2R,9R,10R,11S,12S,16R)-9-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-14-(4-nitrophenyl)-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([N+](=O)[O-])cc6)C(=O)[C@@H]45)[C@H]23)ccc1OCC(=O)N1CCCCC1
• InChI: InChI=1S/C33H32N4O8S2/c1-44-22-13-16(5-10-21(22)45-15-23(38)35-11-3-2-4-12-35)24-25-19-14-20(28(25)46-30-29(24)47-33(41)34-30)27-26(19)31(39)36(32(27)40)17-6-8-18(9-7-17)37(42)43/h5-10,13,19-20,24-28H,2-4,11-12,14-15H2,1H3,(H,34,41)/t19-,20-,24+,25-,26+,27+,28-/m1/s1
• InChIKey: BXQMHDPZZUKNDI-ZQHLGISOSA-N
• XLogP: 4.42
• TPSA: 152.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.77
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-oxo-2-piperidin-1-ylethoxy)phenyl]-14-(4-nitrophenyl)-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-oxo-2-piperidin-1-ylethoxy)phenyl]-14-(4-nitrophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (CID 19252969) is (1R,2R,9R,10R,11S,12S,16R)-9-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-14-(4-nitrophenyl)-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-oxo-2-piperidin-1-ylethoxy)phenyl]-14-(4-nitrophenyl)-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-oxo-2-piperidin-1-ylethoxy)phenyl]-14-(4-nitrophenyl)-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([N+](=O)[O-])cc6)C(=O)[C@@H]45)[C@H]23)ccc1OCC(=O)N1CCCCC1.

What is the InChIKey of (1R,2R,9R,10R,11S,12S,16R)-9-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-14-(4-nitrophenyl)-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 BXQMHDPZZUKNDI-ZQHLGISOSA-N. The full InChI is InChI=1S/C33H32N4O8S2/c1-44-22-13-16(5-10-21(22)45-15-23(38)35-11-3-2-4-12-35)24-25-19-14-20(28(25)46-30-29(24)47-33(41)34-30)27-26(19)31(39)36(32(27)40)17-6-8-18(9-7-17)37(42)43/h5-10,13,19-20,24-28H,2-4,11-12,14-15H2,1H3,(H,34,41)/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-oxo-2-piperidin-1-ylethoxy)phenyl]-14-(4-nitrophenyl)-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-oxo-2-piperidin-1-ylethoxy)phenyl]-14-(4-nitrophenyl)-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 676.77 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,9R,10R,11S,12S,16R)-9-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-14-(4-nitrophenyl)-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 19252969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).