16,17-dimethoxy-14,21-dimethyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene

C22H23NO4 — CID 24826126

IUPAC16,17-dimethoxy-14,21-dimethyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
SMILESCOc1ccc2c(c1OC)C(C)N1CCc3cc4c(cc3C1=C2C)OCO4
InChIInChI=1S/C22H23NO4/c1-12-15-5-6-17(24-3)22(25-4)20(15)13(2)23-8-7-14-9-18-19(27-11-26-18)10-16(14)21(12)23/h5-6,9-10,13H,7-8,11H2,1-4H3
InChIKeyUWRXPZRDJTWAAH-UHFFFAOYSA-N
MW365.43 g/mol
LogP4.25
Rot. Bonds2

About 16,17-dimethoxy-14,21-dimethyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene

16,17-dimethoxy-14,21-dimethyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene (PubChem CID 24826126) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is 16,17-dimethoxy-14,21-dimethyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene.

Molecular Properties

Compound Name16,17-dimethoxy-14,21-dimethyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
PubChem CID24826126
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name16,17-dimethoxy-14,21-dimethyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
SMILESCOc1ccc2c(c1OC)C(C)N1CCc3cc4c(cc3C1=C2C)OCO4
InChIInChI=1S/C22H23NO4/c1-12-15-5-6-17(24-3)22(25-4)20(15)13(2)23-8-7-14-9-18-19(27-11-26-18)10-16(14)21(12)23/h5-6,9-10,13H,7-8,11H2,1-4H3
InChIKeyUWRXPZRDJTWAAH-UHFFFAOYSA-N
XLogP4.25
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 16,17-dimethoxy-14,21-dimethyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene with MolForge

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Related Compounds

(14S)-21-butyl-16,17-dimethoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 176792476
21-(6-bromohexyl)-14-cyclopentyl-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 176792649
(14S)-16-(3-bromopropoxy)-17-methoxy-14-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 176792346
16,17-dimethoxy-14-(3-methylindol-1-yl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 102259135
(14S)-16-(6-chlorohexoxy)-17-methoxy-14-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 176792552
21-ethyl-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 24826047
(14S)-17-methoxy-14-methyl-16-(2-phenylethoxy)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 176792773
(1S,14R)-16,17-dimethoxy-14-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene
CID 11279643
(14R)-17-methoxy-14-methyl-16-(4-phenoxybutoxy)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 176792535
(15S)-17,18-dimethoxy-22-(3-phenylpropyl)-15-(trichloromethyl)-5,8-dioxa-14-azapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4(9),10,16(21),17,19-heptaene
CID 176792522
(14R)-16-(4-chloropiperidin-1-yl)-17-methoxy-14-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 176792414
(14S)-14-cyclopentyl-17-methoxy-16-(trideuteriomethoxy)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 176792720

Frequently Asked Questions

What is the IUPAC name of 16,17-dimethoxy-14,21-dimethyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene?
The IUPAC name of 16,17-dimethoxy-14,21-dimethyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene (CID 24826126) is 16,17-dimethoxy-14,21-dimethyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene.
What is the SMILES notation for 16,17-dimethoxy-14,21-dimethyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene?
The canonical SMILES for 16,17-dimethoxy-14,21-dimethyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene is COc1ccc2c(c1OC)C(C)N1CCc3cc4c(cc3C1=C2C)OCO4.
What is the InChIKey of 16,17-dimethoxy-14,21-dimethyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene?
The InChIKey is UWRXPZRDJTWAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4/c1-12-15-5-6-17(24-3)22(25-4)20(15)13(2)23-8-7-14-9-18-19(27-11-26-18)10-16(14)21(12)23/h5-6,9-10,13H,7-8,11H2,1-4H3.
What are the key properties of 16,17-dimethoxy-14,21-dimethyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene?
16,17-dimethoxy-14,21-dimethyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene has a molecular weight of 365.43 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16,17-dimethoxy-14,21-dimethyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene is sourced from PubChem (CID 24826126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).