16-(4-chloropiperidin-1-yl)-17-methoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene

C25H24Cl4N2O3 — CID 176792490

About 16-(4-chloropiperidin-1-yl)-17-methoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene

16-(4-chloropiperidin-1-yl)-17-methoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene (PubChem CID 176792490) has the molecular formula C25H24Cl4N2O3 and a molecular weight of 542.29 g/mol. Its IUPAC name is 16-(4-chloropiperidin-1-yl)-17-methoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene.

Molecular Properties

• Compound Name: 16-(4-chloropiperidin-1-yl)-17-methoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
• PubChem CID: 176792490
• Molecular Formula: C25H24Cl4N2O3
• Molecular Weight: 542.29 g/mol
• Exact Mass: 540.05
• IUPAC Name: 16-(4-chloropiperidin-1-yl)-17-methoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
• SMILES: COc1ccc2c(c1N1CCC(Cl)CC1)C(C(Cl)(Cl)Cl)N1CCc3cc4c(cc3C1=C2)OCO4
• InChI: InChI=1S/C25H24Cl4N2O3/c1-32-19-3-2-15-10-18-17-12-21-20(33-13-34-21)11-14(17)4-9-31(18)24(25(27,28)29)22(15)23(19)30-7-5-16(26)6-8-30/h2-3,10-12,16,24H,4-9,13H2,1H3
• InChIKey: CMKPLKJBOIOIEP-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 34.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.29
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16-(4-chloropiperidin-1-yl)-17-methoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene?

The IUPAC name of 16-(4-chloropiperidin-1-yl)-17-methoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene (CID 176792490) is 16-(4-chloropiperidin-1-yl)-17-methoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene.

What is the SMILES notation for 16-(4-chloropiperidin-1-yl)-17-methoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene?

The canonical SMILES for 16-(4-chloropiperidin-1-yl)-17-methoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene is COc1ccc2c(c1N1CCC(Cl)CC1)C(C(Cl)(Cl)Cl)N1CCc3cc4c(cc3C1=C2)OCO4.

What is the InChIKey of 16-(4-chloropiperidin-1-yl)-17-methoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene?

The InChIKey is CMKPLKJBOIOIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl4N2O3/c1-32-19-3-2-15-10-18-17-12-21-20(33-13-34-21)11-14(17)4-9-31(18)24(25(27,28)29)22(15)23(19)30-7-5-16(26)6-8-30/h2-3,10-12,16,24H,4-9,13H2,1H3.

What are the key properties of 16-(4-chloropiperidin-1-yl)-17-methoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene?

16-(4-chloropiperidin-1-yl)-17-methoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene has a molecular weight of 542.29 g/mol, XLogP of 6.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(4-chloropiperidin-1-yl)-17-methoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene is sourced from PubChem (CID 176792490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).