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

C25H26N4O5 — CID 11305763

IUPAC16,17-dimethoxy-21-(2-piperazin-1-ylethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one
SMILESCOc1cc2c(=O)n(CCN3CCNCC3)c3c4cc5c(cc4ncc3c2cc1OC)OCO5
InChIInChI=1S/C25H26N4O5/c1-31-20-9-15-16(10-21(20)32-2)25(30)29(8-7-28-5-3-26-4-6-28)24-17-11-22-23(34-14-33-22)12-19(17)27-13-18(15)24/h9-13,26H,3-8,14H2,1-2H3
InChIKeyOOEHOPSGXVHFSJ-UHFFFAOYSA-N
MW462.51 g/mol
LogP2.35
Rot. Bonds5

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

16,17-dimethoxy-21-(2-piperazin-1-ylethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one (PubChem CID 11305763) has the molecular formula C25H26N4O5 and a molecular weight of 462.51 g/mol. Its IUPAC name is 16,17-dimethoxy-21-(2-piperazin-1-ylethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one.

Molecular Properties

Compound Name16,17-dimethoxy-21-(2-piperazin-1-ylethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one
PubChem CID11305763
Molecular FormulaC25H26N4O5
Molecular Weight462.51 g/mol
Exact Mass462.19
IUPAC Name16,17-dimethoxy-21-(2-piperazin-1-ylethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one
SMILESCOc1cc2c(=O)n(CCN3CCNCC3)c3c4cc5c(cc4ncc3c2cc1OC)OCO5
InChIInChI=1S/C25H26N4O5/c1-31-20-9-15-16(10-21(20)32-2)25(30)29(8-7-28-5-3-26-4-6-28)24-17-11-22-23(34-14-33-22)12-19(17)27-13-18(15)24/h9-13,26H,3-8,14H2,1-2H3
InChIKeyOOEHOPSGXVHFSJ-UHFFFAOYSA-N
XLogP2.35
TPSA87.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-21-(2-piperazin-1-ylethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one?
The IUPAC name of 16,17-dimethoxy-21-(2-piperazin-1-ylethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one (CID 11305763) is 16,17-dimethoxy-21-(2-piperazin-1-ylethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one.
What is the SMILES notation for 16,17-dimethoxy-21-(2-piperazin-1-ylethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one?
The canonical SMILES for 16,17-dimethoxy-21-(2-piperazin-1-ylethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one is COc1cc2c(=O)n(CCN3CCNCC3)c3c4cc5c(cc4ncc3c2cc1OC)OCO5.
What is the InChIKey of 16,17-dimethoxy-21-(2-piperazin-1-ylethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one?
The InChIKey is OOEHOPSGXVHFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O5/c1-31-20-9-15-16(10-21(20)32-2)25(30)29(8-7-28-5-3-26-4-6-28)24-17-11-22-23(34-14-33-22)12-19(17)27-13-18(15)24/h9-13,26H,3-8,14H2,1-2H3.
What are the key properties of 16,17-dimethoxy-21-(2-piperazin-1-ylethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one?
16,17-dimethoxy-21-(2-piperazin-1-ylethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one has a molecular weight of 462.51 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 16,17-dimethoxy-21-(2-piperazin-1-ylethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one is sourced from PubChem (CID 11305763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).