(9S)-14-(4-chlorophenyl)-9-[3-(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

C32H30ClN3O5S2 — CID 78581303

About (9S)-14-(4-chlorophenyl)-9-[3-(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

(9S)-14-(4-chlorophenyl)-9-[3-(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 78581303) has the molecular formula C32H30ClN3O5S2 and a molecular weight of 636.19 g/mol. Its IUPAC name is (9S)-14-(4-chlorophenyl)-9-[3-(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: (9S)-14-(4-chlorophenyl)-9-[3-(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: 78581303
• Molecular Formula: C32H30ClN3O5S2
• Molecular Weight: 636.19 g/mol
• Exact Mass: 635.13
• IUPAC Name: (9S)-14-(4-chlorophenyl)-9-[3-(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: O=C(COc1cccc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(c6ccc(Cl)cc6)C(=O)C45)C23)c1)N1CCCCC1
• InChI: InChI=1S/C32H30ClN3O5S2/c33-17-7-9-18(10-8-17)36-30(38)25-20-14-21(26(25)31(36)39)27-24(20)23(28-29(42-27)34-32(40)43-28)16-5-4-6-19(13-16)41-15-22(37)35-11-2-1-3-12-35/h4-10,13,20-21,23-27H,1-3,11-12,14-15H2,(H,34,40)
• InChIKey: CKXGPZWTMXOIEB-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 99.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.19
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 (9S)-14-(4-chlorophenyl)-9-[3-(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 (9S)-14-(4-chlorophenyl)-9-[3-(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 78581303) is (9S)-14-(4-chlorophenyl)-9-[3-(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 (9S)-14-(4-chlorophenyl)-9-[3-(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 (9S)-14-(4-chlorophenyl)-9-[3-(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 O=C(COc1cccc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(c6ccc(Cl)cc6)C(=O)C45)C23)c1)N1CCCCC1.

What is the InChIKey of (9S)-14-(4-chlorophenyl)-9-[3-(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 CKXGPZWTMXOIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClN3O5S2/c33-17-7-9-18(10-8-17)36-30(38)25-20-14-21(26(25)31(36)39)27-24(20)23(28-29(42-27)34-32(40)43-28)16-5-4-6-19(13-16)41-15-22(37)35-11-2-1-3-12-35/h4-10,13,20-21,23-27H,1-3,11-12,14-15H2,(H,34,40).

What are the key properties of (9S)-14-(4-chlorophenyl)-9-[3-(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?

(9S)-14-(4-chlorophenyl)-9-[3-(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 636.19 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-14-(4-chlorophenyl)-9-[3-(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 78581303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).