(E)-3-(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-dimethylprop-2-en-1-amine

C25H24N2O4 — CID 44563595

IUPAC(E)-3-(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-dimethylprop-2-en-1-amine
SMILESCOc1cc2cc(/C=C/CN(C)C)c3c4cc5c(cc4ncc3c2cc1OC)OCO5
InChIInChI=1S/C25H24N2O4/c1-27(2)7-5-6-15-8-16-9-21(28-3)22(29-4)10-17(16)19-13-26-20-12-24-23(30-14-31-24)11-18(20)25(15)19/h5-6,8-13H,7,14H2,1-4H3/b6-5+
InChIKeyRAKCXELOXDTSKA-AATRIKPKSA-N
MW416.48 g/mol
LogP4.86
Rot. Bonds5

About (E)-3-(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-dimethylprop-2-en-1-amine

(E)-3-(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-dimethylprop-2-en-1-amine (PubChem CID 44563595) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is (E)-3-(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-dimethylprop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-(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-dimethylprop-2-en-1-amine
PubChem CID44563595
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Name(E)-3-(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-dimethylprop-2-en-1-amine
SMILESCOc1cc2cc(/C=C/CN(C)C)c3c4cc5c(cc4ncc3c2cc1OC)OCO5
InChIInChI=1S/C25H24N2O4/c1-27(2)7-5-6-15-8-16-9-21(28-3)22(29-4)10-17(16)19-13-26-20-12-24-23(30-14-31-24)11-18(20)25(15)19/h5-6,8-13H,7,14H2,1-4H3/b6-5+
InChIKeyRAKCXELOXDTSKA-AATRIKPKSA-N
XLogP4.86
TPSA53.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-(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-dimethylprop-2-en-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(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-dimethylprop-2-en-1-amine?
The IUPAC name of (E)-3-(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-dimethylprop-2-en-1-amine (CID 44563595) is (E)-3-(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-dimethylprop-2-en-1-amine.
What is the SMILES notation for (E)-3-(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-dimethylprop-2-en-1-amine?
The canonical SMILES for (E)-3-(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-dimethylprop-2-en-1-amine is COc1cc2cc(/C=C/CN(C)C)c3c4cc5c(cc4ncc3c2cc1OC)OCO5.
What is the InChIKey of (E)-3-(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-dimethylprop-2-en-1-amine?
The InChIKey is RAKCXELOXDTSKA-AATRIKPKSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-27(2)7-5-6-15-8-16-9-21(28-3)22(29-4)10-17(16)19-13-26-20-12-24-23(30-14-31-24)11-18(20)25(15)19/h5-6,8-13H,7,14H2,1-4H3/b6-5+.
What are the key properties of (E)-3-(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-dimethylprop-2-en-1-amine?
(E)-3-(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-dimethylprop-2-en-1-amine has a molecular weight of 416.48 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(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-dimethylprop-2-en-1-amine is sourced from PubChem (CID 44563595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).