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

C22H21N3O5 — CID 10216255

IUPAC20-butyl-16,17-dimethoxy-5,7-dioxa-11,18,20-triazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one
SMILESCCCCn1c(=O)c2c3cc4c(cc3ncc2c2cc(OC)c(OC)nc21)OCO4
InChIInChI=1S/C22H21N3O5/c1-4-5-6-25-20-12(7-18(27-2)21(24-20)28-3)14-10-23-15-9-17-16(29-11-30-17)8-13(15)19(14)22(25)26/h7-10H,4-6,11H2,1-3H3
InChIKeyKTRCCVZRIKLING-UHFFFAOYSA-N
MW407.43 g/mol
LogP3.64
Rot. Bonds5

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

20-butyl-16,17-dimethoxy-5,7-dioxa-11,18,20-triazapentacyclo[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 10216255) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is 20-butyl-16,17-dimethoxy-5,7-dioxa-11,18,20-triazapentacyclo[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 Name20-butyl-16,17-dimethoxy-5,7-dioxa-11,18,20-triazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one
PubChem CID10216255
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name20-butyl-16,17-dimethoxy-5,7-dioxa-11,18,20-triazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one
SMILESCCCCn1c(=O)c2c3cc4c(cc3ncc2c2cc(OC)c(OC)nc21)OCO4
InChIInChI=1S/C22H21N3O5/c1-4-5-6-25-20-12(7-18(27-2)21(24-20)28-3)14-10-23-15-9-17-16(29-11-30-17)8-13(15)19(14)22(25)26/h7-10H,4-6,11H2,1-3H3
InChIKeyKTRCCVZRIKLING-UHFFFAOYSA-N
XLogP3.64
TPSA84.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 20-butyl-16,17-dimethoxy-5,7-dioxa-11,18,20-triazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-butyl-16,17-dimethoxy-5,7-dioxa-11,18,20-triazapentacyclo[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 20-butyl-16,17-dimethoxy-5,7-dioxa-11,18,20-triazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one (CID 10216255) is 20-butyl-16,17-dimethoxy-5,7-dioxa-11,18,20-triazapentacyclo[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 20-butyl-16,17-dimethoxy-5,7-dioxa-11,18,20-triazapentacyclo[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 20-butyl-16,17-dimethoxy-5,7-dioxa-11,18,20-triazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one is CCCCn1c(=O)c2c3cc4c(cc3ncc2c2cc(OC)c(OC)nc21)OCO4.
What is the InChIKey of 20-butyl-16,17-dimethoxy-5,7-dioxa-11,18,20-triazapentacyclo[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 KTRCCVZRIKLING-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-4-5-6-25-20-12(7-18(27-2)21(24-20)28-3)14-10-23-15-9-17-16(29-11-30-17)8-13(15)19(14)22(25)26/h7-10H,4-6,11H2,1-3H3.
What are the key properties of 20-butyl-16,17-dimethoxy-5,7-dioxa-11,18,20-triazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one?
20-butyl-16,17-dimethoxy-5,7-dioxa-11,18,20-triazapentacyclo[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 407.43 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 20-butyl-16,17-dimethoxy-5,7-dioxa-11,18,20-triazapentacyclo[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 10216255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).