ethyl 4-[13-chloro-10-(3-methylsulfonyloxypropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate

C26H31ClN2O5S — CID 59677283

About ethyl 4-[13-chloro-10-(3-methylsulfonyloxypropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate

ethyl 4-[13-chloro-10-(3-methylsulfonyloxypropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate (PubChem CID 59677283) has the molecular formula C26H31ClN2O5S and a molecular weight of 519.06 g/mol. Its IUPAC name is ethyl 4-[13-chloro-10-(3-methylsulfonyloxypropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[13-chloro-10-(3-methylsulfonyloxypropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate
• PubChem CID: 59677283
• Molecular Formula: C26H31ClN2O5S
• Molecular Weight: 519.06 g/mol
• Exact Mass: 518.16
• IUPAC Name: ethyl 4-[13-chloro-10-(3-methylsulfonyloxypropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate
• SMILES: CCOC(=O)N1CCC(C2c3ccc(Cl)cc3C(CCCOS(C)(=O)=O)=Cc3cccnc32)CC1
• InChI: InChI=1S/C26H31ClN2O5S/c1-3-33-26(30)29-13-10-18(11-14-29)24-22-9-8-21(27)17-23(22)19(7-5-15-34-35(2,31)32)16-20-6-4-12-28-25(20)24/h4,6,8-9,12,16-18,24H,3,5,7,10-11,13-15H2,1-2H3
• InChIKey: XPKPAWFPFNYYNK-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 85.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.06
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[13-chloro-10-(3-methylsulfonyloxypropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate?

The IUPAC name of ethyl 4-[13-chloro-10-(3-methylsulfonyloxypropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate (CID 59677283) is ethyl 4-[13-chloro-10-(3-methylsulfonyloxypropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate.

What is the SMILES notation for ethyl 4-[13-chloro-10-(3-methylsulfonyloxypropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate?

The canonical SMILES for ethyl 4-[13-chloro-10-(3-methylsulfonyloxypropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(C2c3ccc(Cl)cc3C(CCCOS(C)(=O)=O)=Cc3cccnc32)CC1.

What is the InChIKey of ethyl 4-[13-chloro-10-(3-methylsulfonyloxypropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate?

The InChIKey is XPKPAWFPFNYYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN2O5S/c1-3-33-26(30)29-13-10-18(11-14-29)24-22-9-8-21(27)17-23(22)19(7-5-15-34-35(2,31)32)16-20-6-4-12-28-25(20)24/h4,6,8-9,12,16-18,24H,3,5,7,10-11,13-15H2,1-2H3.

What are the key properties of ethyl 4-[13-chloro-10-(3-methylsulfonyloxypropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate?

ethyl 4-[13-chloro-10-(3-methylsulfonyloxypropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate has a molecular weight of 519.06 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[13-chloro-10-(3-methylsulfonyloxypropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 59677283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).