16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;(E)-3-phenylprop-2-enoate

C29H25NO6 — CID 51037520

IUPAC16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;(E)-3-phenylprop-2-enoate
SMILESCOc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.O=C([O-])/C=C/c1ccccc1
InChIInChI=1S/C20H18NO4.C9H8O2/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2;10-9(11)7-6-8-4-2-1-3-5-8/h3-4,7-10H,5-6,11H2,1-2H3;1-7H,(H,10,11)/q+1;/p-1/b;7-6+
InChIKeyGYQDHSBWYUGEHS-UETGHTDLSA-M
MW483.52 g/mol
LogP3.55
Rot. Bonds4

About 16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;(E)-3-phenylprop-2-enoate

16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;(E)-3-phenylprop-2-enoate (PubChem CID 51037520) has the molecular formula C29H25NO6 and a molecular weight of 483.52 g/mol. Its IUPAC name is 16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;(E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;(E)-3-phenylprop-2-enoate
PubChem CID51037520
Molecular FormulaC29H25NO6
Molecular Weight483.52 g/mol
Exact Mass483.17
IUPAC Name16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;(E)-3-phenylprop-2-enoate
SMILESCOc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.O=C([O-])/C=C/c1ccccc1
InChIInChI=1S/C20H18NO4.C9H8O2/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2;10-9(11)7-6-8-4-2-1-3-5-8/h3-4,7-10H,5-6,11H2,1-2H3;1-7H,(H,10,11)/q+1;/p-1/b;7-6+
InChIKeyGYQDHSBWYUGEHS-UETGHTDLSA-M
XLogP3.55
TPSA80.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;(E)-3-phenylprop-2-enoate with MolForge

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Related Compounds

16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene
CID 90118391
2-carboxyphenolate;16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene
CID 54731523
16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;hydrobromide
CID 146171767
(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl) N,N-dimethylcarbamate
CID 10741220
(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl) N,N-dimethylcarbamate chloride
CID 10741219
4-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxymethyl]benzoate
CID 71496901
2-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]-N-(2-phenylethyl)acetamide chloride
CID 70685191
16-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-17-ol chloride
CID 5321913
(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl) 4-nitrobenzoate
CID 155553554
(Z)-but-2-enedioic acid;9,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,3-diol
CID 85469705
(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl) 4-nitrosobenzenesulfonate
CID 87454111
16-butoxy-17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene bromide
CID 71517542

Frequently Asked Questions

What is the IUPAC name of 16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;(E)-3-phenylprop-2-enoate?
The IUPAC name of 16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;(E)-3-phenylprop-2-enoate (CID 51037520) is 16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;(E)-3-phenylprop-2-enoate.
What is the SMILES notation for 16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;(E)-3-phenylprop-2-enoate?
The canonical SMILES for 16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;(E)-3-phenylprop-2-enoate is COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.O=C([O-])/C=C/c1ccccc1.
What is the InChIKey of 16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;(E)-3-phenylprop-2-enoate?
The InChIKey is GYQDHSBWYUGEHS-UETGHTDLSA-M. The full InChI is InChI=1S/C20H18NO4.C9H8O2/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2;10-9(11)7-6-8-4-2-1-3-5-8/h3-4,7-10H,5-6,11H2,1-2H3;1-7H,(H,10,11)/q+1;/p-1/b;7-6+.
What are the key properties of 16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;(E)-3-phenylprop-2-enoate?
16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;(E)-3-phenylprop-2-enoate has a molecular weight of 483.52 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;(E)-3-phenylprop-2-enoate is sourced from PubChem (CID 51037520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).