16,17-dimethoxy-21-(2-pyrrolidin-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

C25H25N3O5 — CID 10411339

IUPAC16,17-dimethoxy-21-(2-pyrrolidin-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(CCN3CCCC3)c3c4cc5c(cc4ncc3c2cc1OC)OCO5
InChIInChI=1S/C25H25N3O5/c1-30-20-9-15-16(10-21(20)31-2)25(29)28(8-7-27-5-3-4-6-27)24-17-11-22-23(33-14-32-22)12-19(17)26-13-18(15)24/h9-13H,3-8,14H2,1-2H3
InChIKeyRWSTWBVRUZUAHJ-UHFFFAOYSA-N
MW447.49 g/mol
LogP3.54
Rot. Bonds5

About 16,17-dimethoxy-21-(2-pyrrolidin-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-pyrrolidin-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 10411339) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is 16,17-dimethoxy-21-(2-pyrrolidin-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-pyrrolidin-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 CID10411339
Molecular FormulaC25H25N3O5
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC Name16,17-dimethoxy-21-(2-pyrrolidin-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(CCN3CCCC3)c3c4cc5c(cc4ncc3c2cc1OC)OCO5
InChIInChI=1S/C25H25N3O5/c1-30-20-9-15-16(10-21(20)31-2)25(29)28(8-7-27-5-3-4-6-27)24-17-11-22-23(33-14-32-22)12-19(17)26-13-18(15)24/h9-13H,3-8,14H2,1-2H3
InChIKeyRWSTWBVRUZUAHJ-UHFFFAOYSA-N
XLogP3.54
TPSA75.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 16,17-dimethoxy-21-(2-pyrrolidin-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16,17-dimethoxy-21-(2-pyrrolidin-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-pyrrolidin-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 10411339) is 16,17-dimethoxy-21-(2-pyrrolidin-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-pyrrolidin-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-pyrrolidin-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(CCN3CCCC3)c3c4cc5c(cc4ncc3c2cc1OC)OCO5.
What is the InChIKey of 16,17-dimethoxy-21-(2-pyrrolidin-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 RWSTWBVRUZUAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5/c1-30-20-9-15-16(10-21(20)31-2)25(29)28(8-7-27-5-3-4-6-27)24-17-11-22-23(33-14-32-22)12-19(17)26-13-18(15)24/h9-13H,3-8,14H2,1-2H3.
What are the key properties of 16,17-dimethoxy-21-(2-pyrrolidin-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-pyrrolidin-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 447.49 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 16,17-dimethoxy-21-(2-pyrrolidin-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 10411339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).