1-(16,17-dimethoxy-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-nonaen-21-yl)-N,N-dimethylmethanamine

C23H22N2O4 — CID 44563571

IUPAC1-(16,17-dimethoxy-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-nonaen-21-yl)-N,N-dimethylmethanamine
SMILESCOc1cc2cc(CN(C)C)c3c4cc5c(cc4ncc3c2cc1OC)OCO5
InChIInChI=1S/C23H22N2O4/c1-25(2)11-14-5-13-6-19(26-3)20(27-4)7-15(13)17-10-24-18-9-22-21(28-12-29-22)8-16(18)23(14)17/h5-10H,11-12H2,1-4H3
InChIKeyNCLMXJAZCFLBRY-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.35
Rot. Bonds4

About 1-(16,17-dimethoxy-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-nonaen-21-yl)-N,N-dimethylmethanamine

1-(16,17-dimethoxy-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-nonaen-21-yl)-N,N-dimethylmethanamine (PubChem CID 44563571) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is 1-(16,17-dimethoxy-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-nonaen-21-yl)-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-(16,17-dimethoxy-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-nonaen-21-yl)-N,N-dimethylmethanamine
PubChem CID44563571
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name1-(16,17-dimethoxy-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-nonaen-21-yl)-N,N-dimethylmethanamine
SMILESCOc1cc2cc(CN(C)C)c3c4cc5c(cc4ncc3c2cc1OC)OCO5
InChIInChI=1S/C23H22N2O4/c1-25(2)11-14-5-13-6-19(26-3)20(27-4)7-15(13)17-10-24-18-9-22-21(28-12-29-22)8-16(18)23(14)17/h5-10H,11-12H2,1-4H3
InChIKeyNCLMXJAZCFLBRY-UHFFFAOYSA-N
XLogP4.35
TPSA53.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(16,17-dimethoxy-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-nonaen-21-yl)-N,N-dimethylmethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(16,17-dimethoxy-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-nonaen-21-yl)-N,N-dimethylmethanamine?
The IUPAC name of 1-(16,17-dimethoxy-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-nonaen-21-yl)-N,N-dimethylmethanamine (CID 44563571) is 1-(16,17-dimethoxy-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-nonaen-21-yl)-N,N-dimethylmethanamine.
What is the SMILES notation for 1-(16,17-dimethoxy-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-nonaen-21-yl)-N,N-dimethylmethanamine?
The canonical SMILES for 1-(16,17-dimethoxy-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-nonaen-21-yl)-N,N-dimethylmethanamine is COc1cc2cc(CN(C)C)c3c4cc5c(cc4ncc3c2cc1OC)OCO5.
What is the InChIKey of 1-(16,17-dimethoxy-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-nonaen-21-yl)-N,N-dimethylmethanamine?
The InChIKey is NCLMXJAZCFLBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-25(2)11-14-5-13-6-19(26-3)20(27-4)7-15(13)17-10-24-18-9-22-21(28-12-29-22)8-16(18)23(14)17/h5-10H,11-12H2,1-4H3.
What are the key properties of 1-(16,17-dimethoxy-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-nonaen-21-yl)-N,N-dimethylmethanamine?
1-(16,17-dimethoxy-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-nonaen-21-yl)-N,N-dimethylmethanamine has a molecular weight of 390.44 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(16,17-dimethoxy-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-nonaen-21-yl)-N,N-dimethylmethanamine is sourced from PubChem (CID 44563571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).