16,17-dimethoxy-N,N-dimethyl-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-21-carboxamide

C23H20N2O5 — CID 44563644

IUPAC16,17-dimethoxy-N,N-dimethyl-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-21-carboxamide
SMILESCOc1cc2cc(C(=O)N(C)C)c3c4cc5c(cc4ncc3c2cc1OC)OCO5
InChIInChI=1S/C23H20N2O5/c1-25(2)23(26)15-5-12-6-18(27-3)19(28-4)7-13(12)16-10-24-17-9-21-20(29-11-30-21)8-14(17)22(15)16/h5-10H,11H2,1-4H3
InChIKeyYCMLYMHZMXUWRD-UHFFFAOYSA-N
MW404.42 g/mol
LogP3.99
Rot. Bonds3

About 16,17-dimethoxy-N,N-dimethyl-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-21-carboxamide

16,17-dimethoxy-N,N-dimethyl-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-21-carboxamide (PubChem CID 44563644) has the molecular formula C23H20N2O5 and a molecular weight of 404.42 g/mol. Its IUPAC name is 16,17-dimethoxy-N,N-dimethyl-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-21-carboxamide.

Molecular Properties

Compound Name16,17-dimethoxy-N,N-dimethyl-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-21-carboxamide
PubChem CID44563644
Molecular FormulaC23H20N2O5
Molecular Weight404.42 g/mol
Exact Mass404.14
IUPAC Name16,17-dimethoxy-N,N-dimethyl-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-21-carboxamide
SMILESCOc1cc2cc(C(=O)N(C)C)c3c4cc5c(cc4ncc3c2cc1OC)OCO5
InChIInChI=1S/C23H20N2O5/c1-25(2)23(26)15-5-12-6-18(27-3)19(28-4)7-13(12)16-10-24-17-9-21-20(29-11-30-21)8-14(17)22(15)16/h5-10H,11H2,1-4H3
InChIKeyYCMLYMHZMXUWRD-UHFFFAOYSA-N
XLogP3.99
TPSA70.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 16,17-dimethoxy-N,N-dimethyl-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-21-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16,17-dimethoxy-N,N-dimethyl-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-21-carboxamide?
The IUPAC name of 16,17-dimethoxy-N,N-dimethyl-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-21-carboxamide (CID 44563644) is 16,17-dimethoxy-N,N-dimethyl-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-21-carboxamide.
What is the SMILES notation for 16,17-dimethoxy-N,N-dimethyl-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-21-carboxamide?
The canonical SMILES for 16,17-dimethoxy-N,N-dimethyl-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-21-carboxamide is COc1cc2cc(C(=O)N(C)C)c3c4cc5c(cc4ncc3c2cc1OC)OCO5.
What is the InChIKey of 16,17-dimethoxy-N,N-dimethyl-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-21-carboxamide?
The InChIKey is YCMLYMHZMXUWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O5/c1-25(2)23(26)15-5-12-6-18(27-3)19(28-4)7-13(12)16-10-24-17-9-21-20(29-11-30-21)8-14(17)22(15)16/h5-10H,11H2,1-4H3.
What are the key properties of 16,17-dimethoxy-N,N-dimethyl-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-21-carboxamide?
16,17-dimethoxy-N,N-dimethyl-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-21-carboxamide has a molecular weight of 404.42 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16,17-dimethoxy-N,N-dimethyl-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-21-carboxamide is sourced from PubChem (CID 44563644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).