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

C34H34ClN3O6S2 — CID 43850695

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

(1R,9S,11S)-14-(4-chlorophenyl)-9-[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-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 43850695) has the molecular formula C34H34ClN3O6S2 and a molecular weight of 680.25 g/mol. Its IUPAC name is (1R,9S,11S)-14-(4-chlorophenyl)-9-[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-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,9S,11S)-14-(4-chlorophenyl)-9-[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-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: 43850695
• Molecular Formula: C34H34ClN3O6S2
• Molecular Weight: 680.25 g/mol
• Exact Mass: 679.16
• IUPAC Name: (1R,9S,11S)-14-(4-chlorophenyl)-9-[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
• SMILES: CCOc1cc([C@H]2c3sc(=O)[nH]c3SC3C2[C@H]2C[C@@H]3C3C(=O)N(c4ccc(Cl)cc4)C(=O)C32)ccc1OCC(=O)N1CCCCC1
• InChI: InChI=1S/C34H34ClN3O6S2/c1-2-43-23-14-17(6-11-22(23)44-16-24(39)37-12-4-3-5-13-37)25-26-20-15-21(29(26)45-31-30(25)46-34(42)36-31)28-27(20)32(40)38(33(28)41)19-9-7-18(35)8-10-19/h6-11,14,20-21,25-29H,2-5,12-13,15-16H2,1H3,(H,36,42)/t20-,21-,25-,26?,27?,28?,29?/m1/s1
• InChIKey: KUBAJCXIXIAZKC-SKRGYXOGSA-N
• XLogP: 5.56
• TPSA: 109.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.25
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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,9S,11S)-14-(4-chlorophenyl)-9-[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-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,9S,11S)-14-(4-chlorophenyl)-9-[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (CID 43850695) is (1R,9S,11S)-14-(4-chlorophenyl)-9-[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-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,9S,11S)-14-(4-chlorophenyl)-9-[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-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,9S,11S)-14-(4-chlorophenyl)-9-[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is CCOc1cc([C@H]2c3sc(=O)[nH]c3SC3C2[C@H]2C[C@@H]3C3C(=O)N(c4ccc(Cl)cc4)C(=O)C32)ccc1OCC(=O)N1CCCCC1.

What is the InChIKey of (1R,9S,11S)-14-(4-chlorophenyl)-9-[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-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 KUBAJCXIXIAZKC-SKRGYXOGSA-N. The full InChI is InChI=1S/C34H34ClN3O6S2/c1-2-43-23-14-17(6-11-22(23)44-16-24(39)37-12-4-3-5-13-37)25-26-20-15-21(29(26)45-31-30(25)46-34(42)36-31)28-27(20)32(40)38(33(28)41)19-9-7-18(35)8-10-19/h6-11,14,20-21,25-29H,2-5,12-13,15-16H2,1H3,(H,36,42)/t20-,21-,25-,26?,27?,28?,29?/m1/s1.

What are the key properties of (1R,9S,11S)-14-(4-chlorophenyl)-9-[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

(1R,9S,11S)-14-(4-chlorophenyl)-9-[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-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 680.25 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,11S)-14-(4-chlorophenyl)-9-[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-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 43850695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).