(1S,2R,9R,10S,11S)-9-(3,4-dimethoxyphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one

C26H32N2O4S2 — CID 19250014

About (1S,2R,9R,10S,11S)-9-(3,4-dimethoxyphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one

(1S,2R,9R,10S,11S)-9-(3,4-dimethoxyphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one (PubChem CID 19250014) has the molecular formula C26H32N2O4S2 and a molecular weight of 500.69 g/mol. Its IUPAC name is (1S,2R,9R,10S,11S)-9-(3,4-dimethoxyphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one.

Molecular Properties

• Compound Name: (1S,2R,9R,10S,11S)-9-(3,4-dimethoxyphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
• PubChem CID: 19250014
• Molecular Formula: C26H32N2O4S2
• Molecular Weight: 500.69 g/mol
• Exact Mass: 500.18
• IUPAC Name: (1S,2R,9R,10S,11S)-9-(3,4-dimethoxyphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
• SMILES: COc1ccc([C@@H]2c3sc(=O)n(CC(=O)N4CCCCC4)c3S[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]23)cc1OC
• InChI: InChI=1S/C26H32N2O4S2/c1-31-18-9-8-16(13-19(18)32-2)22-21-15-6-7-17(12-15)23(21)33-25-24(22)34-26(30)28(25)14-20(29)27-10-4-3-5-11-27/h8-9,13,15,17,21-23H,3-7,10-12,14H2,1-2H3/t15-,17-,21-,22-,23+/m0/s1
• InChIKey: DPDYHZKUCSGAOR-CAYGFMCYSA-N
• XLogP: 4.59
• TPSA: 60.77 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.69
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,9R,10S,11S)-9-(3,4-dimethoxyphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one?

The IUPAC name of (1S,2R,9R,10S,11S)-9-(3,4-dimethoxyphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one (CID 19250014) is (1S,2R,9R,10S,11S)-9-(3,4-dimethoxyphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one.

What is the SMILES notation for (1S,2R,9R,10S,11S)-9-(3,4-dimethoxyphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one?

The canonical SMILES for (1S,2R,9R,10S,11S)-9-(3,4-dimethoxyphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one is COc1ccc([C@@H]2c3sc(=O)n(CC(=O)N4CCCCC4)c3S[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]23)cc1OC.

What is the InChIKey of (1S,2R,9R,10S,11S)-9-(3,4-dimethoxyphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one?

The InChIKey is DPDYHZKUCSGAOR-CAYGFMCYSA-N. The full InChI is InChI=1S/C26H32N2O4S2/c1-31-18-9-8-16(13-19(18)32-2)22-21-15-6-7-17(12-15)23(21)33-25-24(22)34-26(30)28(25)14-20(29)27-10-4-3-5-11-27/h8-9,13,15,17,21-23H,3-7,10-12,14H2,1-2H3/t15-,17-,21-,22-,23+/m0/s1.

What are the key properties of (1S,2R,9R,10S,11S)-9-(3,4-dimethoxyphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one?

(1S,2R,9R,10S,11S)-9-(3,4-dimethoxyphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one has a molecular weight of 500.69 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,9R,10S,11S)-9-(3,4-dimethoxyphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one is sourced from PubChem (CID 19250014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).