2-(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-dimethylethanamine

C24H24N2O4 — CID 44563594

IUPAC2-(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-dimethylethanamine
SMILESCOc1cc2cc(CCN(C)C)c3c4cc5c(cc4ncc3c2cc1OC)OCO5
InChIInChI=1S/C24H24N2O4/c1-26(2)6-5-14-7-15-8-20(27-3)21(28-4)9-16(15)18-12-25-19-11-23-22(29-13-30-23)10-17(19)24(14)18/h7-12H,5-6,13H2,1-4H3
InChIKeyAQQKURMSZKXWGP-UHFFFAOYSA-N
MW404.47 g/mol
LogP4.39
Rot. Bonds5

About 2-(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-dimethylethanamine

2-(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-dimethylethanamine (PubChem CID 44563594) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is 2-(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-dimethylethanamine.

Molecular Properties

Compound Name2-(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-dimethylethanamine
PubChem CID44563594
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Name2-(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-dimethylethanamine
SMILESCOc1cc2cc(CCN(C)C)c3c4cc5c(cc4ncc3c2cc1OC)OCO5
InChIInChI=1S/C24H24N2O4/c1-26(2)6-5-14-7-15-8-20(27-3)21(28-4)9-16(15)18-12-25-19-11-23-22(29-13-30-23)10-17(19)24(14)18/h7-12H,5-6,13H2,1-4H3
InChIKeyAQQKURMSZKXWGP-UHFFFAOYSA-N
XLogP4.39
TPSA53.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(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-dimethylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(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-dimethylethanamine?
The IUPAC name of 2-(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-dimethylethanamine (CID 44563594) is 2-(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-dimethylethanamine.
What is the SMILES notation for 2-(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-dimethylethanamine?
The canonical SMILES for 2-(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-dimethylethanamine is COc1cc2cc(CCN(C)C)c3c4cc5c(cc4ncc3c2cc1OC)OCO5.
What is the InChIKey of 2-(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-dimethylethanamine?
The InChIKey is AQQKURMSZKXWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4/c1-26(2)6-5-14-7-15-8-20(27-3)21(28-4)9-16(15)18-12-25-19-11-23-22(29-13-30-23)10-17(19)24(14)18/h7-12H,5-6,13H2,1-4H3.
What are the key properties of 2-(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-dimethylethanamine?
2-(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-dimethylethanamine has a molecular weight of 404.47 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(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-dimethylethanamine is sourced from PubChem (CID 44563594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).