16,17-dimethoxy-20-(2-piperidin-1-ylethyl)-5,7-dioxa-11,20-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one

C26H27N3O5 — CID 11248198

IUPAC16,17-dimethoxy-20-(2-piperidin-1-ylethyl)-5,7-dioxa-11,20-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one
SMILESCOc1cc2c3cnc4cc5c(cc4c3c(=O)n(CCN3CCCCC3)c2cc1OC)OCO5
InChIInChI=1S/C26H27N3O5/c1-31-21-10-16-18-14-27-19-12-24-23(33-15-34-24)11-17(19)25(18)26(30)29(20(16)13-22(21)32-2)9-8-28-6-4-3-5-7-28/h10-14H,3-9,15H2,1-2H3
InChIKeySGKTWXFRZASYMC-UHFFFAOYSA-N
MW461.52 g/mol
LogP3.93
Rot. Bonds5

About 16,17-dimethoxy-20-(2-piperidin-1-ylethyl)-5,7-dioxa-11,20-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one

16,17-dimethoxy-20-(2-piperidin-1-ylethyl)-5,7-dioxa-11,20-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one (PubChem CID 11248198) has the molecular formula C26H27N3O5 and a molecular weight of 461.52 g/mol. Its IUPAC name is 16,17-dimethoxy-20-(2-piperidin-1-ylethyl)-5,7-dioxa-11,20-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one.

Molecular Properties

Compound Name16,17-dimethoxy-20-(2-piperidin-1-ylethyl)-5,7-dioxa-11,20-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one
PubChem CID11248198
Molecular FormulaC26H27N3O5
Molecular Weight461.52 g/mol
Exact Mass461.20
IUPAC Name16,17-dimethoxy-20-(2-piperidin-1-ylethyl)-5,7-dioxa-11,20-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one
SMILESCOc1cc2c3cnc4cc5c(cc4c3c(=O)n(CCN3CCCCC3)c2cc1OC)OCO5
InChIInChI=1S/C26H27N3O5/c1-31-21-10-16-18-14-27-19-12-24-23(33-15-34-24)11-17(19)25(18)26(30)29(20(16)13-22(21)32-2)9-8-28-6-4-3-5-7-28/h10-14H,3-9,15H2,1-2H3
InChIKeySGKTWXFRZASYMC-UHFFFAOYSA-N
XLogP3.93
TPSA75.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 16,17-dimethoxy-20-(2-piperidin-1-ylethyl)-5,7-dioxa-11,20-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one?
The IUPAC name of 16,17-dimethoxy-20-(2-piperidin-1-ylethyl)-5,7-dioxa-11,20-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one (CID 11248198) is 16,17-dimethoxy-20-(2-piperidin-1-ylethyl)-5,7-dioxa-11,20-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one.
What is the SMILES notation for 16,17-dimethoxy-20-(2-piperidin-1-ylethyl)-5,7-dioxa-11,20-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one?
The canonical SMILES for 16,17-dimethoxy-20-(2-piperidin-1-ylethyl)-5,7-dioxa-11,20-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one is COc1cc2c3cnc4cc5c(cc4c3c(=O)n(CCN3CCCCC3)c2cc1OC)OCO5.
What is the InChIKey of 16,17-dimethoxy-20-(2-piperidin-1-ylethyl)-5,7-dioxa-11,20-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one?
The InChIKey is SGKTWXFRZASYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5/c1-31-21-10-16-18-14-27-19-12-24-23(33-15-34-24)11-17(19)25(18)26(30)29(20(16)13-22(21)32-2)9-8-28-6-4-3-5-7-28/h10-14H,3-9,15H2,1-2H3.
What are the key properties of 16,17-dimethoxy-20-(2-piperidin-1-ylethyl)-5,7-dioxa-11,20-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one?
16,17-dimethoxy-20-(2-piperidin-1-ylethyl)-5,7-dioxa-11,20-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one has a molecular weight of 461.52 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 16,17-dimethoxy-20-(2-piperidin-1-ylethyl)-5,7-dioxa-11,20-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one is sourced from PubChem (CID 11248198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).