(1R,9S,11S)-14-(4-chlorophenyl)-9-[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

C32H30ClN3O5S2 — CID 43850641

About (1R,9S,11S)-14-(4-chlorophenyl)-9-[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-[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 43850641) has the molecular formula C32H30ClN3O5S2 and a molecular weight of 636.19 g/mol. Its IUPAC name is (1R,9S,11S)-14-(4-chlorophenyl)-9-[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-[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: 43850641
• Molecular Formula: C32H30ClN3O5S2
• Molecular Weight: 636.19 g/mol
• Exact Mass: 635.13
• IUPAC Name: (1R,9S,11S)-14-(4-chlorophenyl)-9-[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: O=C(COc1ccc([C@H]2c3sc(=O)[nH]c3SC3C2[C@H]2C[C@@H]3C3C(=O)N(c4ccc(Cl)cc4)C(=O)C32)cc1)N1CCCCC1
• InChI: InChI=1S/C32H30ClN3O5S2/c33-17-6-8-18(9-7-17)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)16-4-10-19(11-5-16)41-15-22(37)35-12-2-1-3-13-35/h4-11,20-21,23-27H,1-3,12-15H2,(H,34,40)/t20-,21-,23-,24?,25?,26?,27?/m1/s1
• InChIKey: KLZFPUZAJOYZNM-YQZKFDTHSA-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 (1R,9S,11S)-14-(4-chlorophenyl)-9-[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-[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 43850641) is (1R,9S,11S)-14-(4-chlorophenyl)-9-[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-[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-[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 O=C(COc1ccc([C@H]2c3sc(=O)[nH]c3SC3C2[C@H]2C[C@@H]3C3C(=O)N(c4ccc(Cl)cc4)C(=O)C32)cc1)N1CCCCC1.

What is the InChIKey of (1R,9S,11S)-14-(4-chlorophenyl)-9-[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 KLZFPUZAJOYZNM-YQZKFDTHSA-N. The full InChI is InChI=1S/C32H30ClN3O5S2/c33-17-6-8-18(9-7-17)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)16-4-10-19(11-5-16)41-15-22(37)35-12-2-1-3-13-35/h4-11,20-21,23-27H,1-3,12-15H2,(H,34,40)/t20-,21-,23-,24?,25?,26?,27?/m1/s1.

What are the key properties of (1R,9S,11S)-14-(4-chlorophenyl)-9-[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-[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 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 (1R,9S,11S)-14-(4-chlorophenyl)-9-[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 43850641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).