2-(18-methoxy-14-methyl-10-oxo-16-oxa-5,13-diazahexacyclo[11.7.1.12,5.02,12.017,21.09,22]docosa-1(21),17,19-trien-9-yl)ethyl acetate

C25H32N2O5 — CID 602659

IUPAC2-(18-methoxy-14-methyl-10-oxo-16-oxa-5,13-diazahexacyclo[11.7.1.12,5.02,12.017,21.09,22]docosa-1(21),17,19-trien-9-yl)ethyl acetate
SMILESCOc1ccc2c3c1OCC(C)N3C1CC(=O)C3(CCOC(C)=O)CCCN4CCC21C43
InChIInChI=1S/C25H32N2O5/c1-15-14-32-22-18(30-3)6-5-17-21(22)27(15)19-13-20(29)24(9-12-31-16(2)28)7-4-10-26-11-8-25(17,19)23(24)26/h5-6,15,19,23H,4,7-14H2,1-3H3
InChIKeyAUHZQJMSMXXJAM-UHFFFAOYSA-N
MW440.54 g/mol
LogP2.68
Rot. Bonds4

About 2-(18-methoxy-14-methyl-10-oxo-16-oxa-5,13-diazahexacyclo[11.7.1.12,5.02,12.017,21.09,22]docosa-1(21),17,19-trien-9-yl)ethyl acetate

2-(18-methoxy-14-methyl-10-oxo-16-oxa-5,13-diazahexacyclo[11.7.1.12,5.02,12.017,21.09,22]docosa-1(21),17,19-trien-9-yl)ethyl acetate (PubChem CID 602659) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is 2-(18-methoxy-14-methyl-10-oxo-16-oxa-5,13-diazahexacyclo[11.7.1.12,5.02,12.017,21.09,22]docosa-1(21),17,19-trien-9-yl)ethyl acetate.

Molecular Properties

Compound Name2-(18-methoxy-14-methyl-10-oxo-16-oxa-5,13-diazahexacyclo[11.7.1.12,5.02,12.017,21.09,22]docosa-1(21),17,19-trien-9-yl)ethyl acetate
PubChem CID602659
Molecular FormulaC25H32N2O5
Molecular Weight440.54 g/mol
Exact Mass440.23
IUPAC Name2-(18-methoxy-14-methyl-10-oxo-16-oxa-5,13-diazahexacyclo[11.7.1.12,5.02,12.017,21.09,22]docosa-1(21),17,19-trien-9-yl)ethyl acetate
SMILESCOc1ccc2c3c1OCC(C)N3C1CC(=O)C3(CCOC(C)=O)CCCN4CCC21C43
InChIInChI=1S/C25H32N2O5/c1-15-14-32-22-18(30-3)6-5-17-21(22)27(15)19-13-20(29)24(9-12-31-16(2)28)7-4-10-26-11-8-25(17,19)23(24)26/h5-6,15,19,23H,4,7-14H2,1-3H3
InChIKeyAUHZQJMSMXXJAM-UHFFFAOYSA-N
XLogP2.68
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(18-methoxy-14-methyl-10-oxo-16-oxa-5,13-diazahexacyclo[11.7.1.12,5.02,12.017,21.09,22]docosa-1(21),17,19-trien-9-yl)ethyl acetate with MolForge

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Related Compounds

2-[(2R,9R,12R,14R,22S)-18,19-dimethoxy-14-methyl-10-oxo-16-oxa-5,13-diazahexacyclo[11.7.1.12,5.02,12.017,21.09,22]docosa-1(20),17(21),18-trien-9-yl]ethyl acetate
CID 101281474
2-[(2R,9R,12R,14R,22S)-14-ethyl-18,19-dimethoxy-10-oxo-16-oxa-5,13-diazahexacyclo[11.7.1.12,5.02,12.017,21.09,22]docosa-1(20),17(21),18-trien-9-yl]ethyl acetate
CID 101281486
1-[(1R,9R,12S,19S)-6-hydroxy-12-(2-hydroxyethyl)-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone
CID 162910437
propan-2-yl 2-[(1R,9R,12S,19R)-5,6-dimethoxy-8-methyl-11-methylidene-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]acetate
CID 11037555
1-[(1S,9S,12S,19S)-12-ethyl-6-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone
CID 102167524
1-[(1R,9S,12R,19R)-12-ethyl-6-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]propan-1-one
CID 162922895
21,22-dimethoxy-17-methyl-12,19-dioxa-5,16-diazaheptacyclo[14.7.1.12,5.02,15.09,13.020,24.09,25]pentacosa-1(23),7,20(24),21-tetraen-11-one
CID 550060
methyl 2-[(1R,9R,12R,19R)-8-benzoyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]acetate
CID 101323725
7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-4-carboxylic acid
CID 22733997
2-[(1R,9R,12R,19R)-8-ethyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]ethanol
CID 22216838
[(1S,12S,14S)-9-methoxy-4,15-dimethyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-14-yl] acetate
CID 70948487
1-(4-methoxy-2,12-diazahexacyclo[14.3.2.19,12.01,9.03,8.016,22]docosa-3(8),4,6-trien-2-yl)ethanone
CID 162820732

Frequently Asked Questions

What is the IUPAC name of 2-(18-methoxy-14-methyl-10-oxo-16-oxa-5,13-diazahexacyclo[11.7.1.12,5.02,12.017,21.09,22]docosa-1(21),17,19-trien-9-yl)ethyl acetate?
The IUPAC name of 2-(18-methoxy-14-methyl-10-oxo-16-oxa-5,13-diazahexacyclo[11.7.1.12,5.02,12.017,21.09,22]docosa-1(21),17,19-trien-9-yl)ethyl acetate (CID 602659) is 2-(18-methoxy-14-methyl-10-oxo-16-oxa-5,13-diazahexacyclo[11.7.1.12,5.02,12.017,21.09,22]docosa-1(21),17,19-trien-9-yl)ethyl acetate.
What is the SMILES notation for 2-(18-methoxy-14-methyl-10-oxo-16-oxa-5,13-diazahexacyclo[11.7.1.12,5.02,12.017,21.09,22]docosa-1(21),17,19-trien-9-yl)ethyl acetate?
The canonical SMILES for 2-(18-methoxy-14-methyl-10-oxo-16-oxa-5,13-diazahexacyclo[11.7.1.12,5.02,12.017,21.09,22]docosa-1(21),17,19-trien-9-yl)ethyl acetate is COc1ccc2c3c1OCC(C)N3C1CC(=O)C3(CCOC(C)=O)CCCN4CCC21C43.
What is the InChIKey of 2-(18-methoxy-14-methyl-10-oxo-16-oxa-5,13-diazahexacyclo[11.7.1.12,5.02,12.017,21.09,22]docosa-1(21),17,19-trien-9-yl)ethyl acetate?
The InChIKey is AUHZQJMSMXXJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O5/c1-15-14-32-22-18(30-3)6-5-17-21(22)27(15)19-13-20(29)24(9-12-31-16(2)28)7-4-10-26-11-8-25(17,19)23(24)26/h5-6,15,19,23H,4,7-14H2,1-3H3.
What are the key properties of 2-(18-methoxy-14-methyl-10-oxo-16-oxa-5,13-diazahexacyclo[11.7.1.12,5.02,12.017,21.09,22]docosa-1(21),17,19-trien-9-yl)ethyl acetate?
2-(18-methoxy-14-methyl-10-oxo-16-oxa-5,13-diazahexacyclo[11.7.1.12,5.02,12.017,21.09,22]docosa-1(21),17,19-trien-9-yl)ethyl acetate has a molecular weight of 440.54 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(18-methoxy-14-methyl-10-oxo-16-oxa-5,13-diazahexacyclo[11.7.1.12,5.02,12.017,21.09,22]docosa-1(21),17,19-trien-9-yl)ethyl acetate is sourced from PubChem (CID 602659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).