1-(7-hydroxy-8-methoxy-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6(11),7,9-trien-5-yl)ethanone

C22H28N2O4 — CID 630961

IUPAC1-(7-hydroxy-8-methoxy-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6(11),7,9-trien-5-yl)ethanone
SMILESCOc1ccc2c(c1O)N(C(C)=O)C1CCC34CCCN5CCC21C53OCC4
InChIInChI=1S/C22H28N2O4/c1-14(25)24-17-6-8-20-7-3-11-23-12-9-21(17,22(20,23)28-13-10-20)15-4-5-16(27-2)19(26)18(15)24/h4-5,17,26H,3,6-13H2,1-2H3
InChIKeyQGGACCULAHXNDK-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.77
Rot. Bonds1

About 1-(7-hydroxy-8-methoxy-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6(11),7,9-trien-5-yl)ethanone

1-(7-hydroxy-8-methoxy-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6(11),7,9-trien-5-yl)ethanone (PubChem CID 630961) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-(7-hydroxy-8-methoxy-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6(11),7,9-trien-5-yl)ethanone.

Molecular Properties

Compound Name1-(7-hydroxy-8-methoxy-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6(11),7,9-trien-5-yl)ethanone
PubChem CID630961
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name1-(7-hydroxy-8-methoxy-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6(11),7,9-trien-5-yl)ethanone
SMILESCOc1ccc2c(c1O)N(C(C)=O)C1CCC34CCCN5CCC21C53OCC4
InChIInChI=1S/C22H28N2O4/c1-14(25)24-17-6-8-20-7-3-11-23-12-9-21(17,22(20,23)28-13-10-20)15-4-5-16(27-2)19(26)18(15)24/h4-5,17,26H,3,6-13H2,1-2H3
InChIKeyQGGACCULAHXNDK-UHFFFAOYSA-N
XLogP2.77
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(7-hydroxy-8-methoxy-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6(11),7,9-trien-5-yl)ethanone with MolForge

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Related Compounds

(-)-Pyrifolidine
CID 579923
1-[(1R,9R,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]ethanone
CID 12308697
Aspidocarpine
CID 632854
Henningsoline
CID 321985
1-[(1R,4R,12R,16S)-7-hydroxy-8-methoxy-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6(11),7,9-trien-5-yl]propan-1-one
CID 12309862
Aspidoalbine
CID 441986
1-(12-Ethyl-6,13-dihydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl)ethanone
CID 163026028
1-[(1S,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]ethanone
CID 6604643
Cimicidine
CID 21634838
1-[(1R,3S,11R,15S)-6-hydroxy-8-methoxy-16-oxa-4,14-diazahexacyclo[12.5.2.03,11.05,10.011,15.015,19]henicosa-5(10),6,8,18-tetraen-4-yl]ethanone
CID 70684077
Geissospermidine
CID 70686216
1-(19,21-Epoxy-17-hydroxy-16-methoxyaspidospermidin-1-yl)ethanone
CID 12308698

Frequently Asked Questions

What is the IUPAC name of 1-(7-hydroxy-8-methoxy-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6(11),7,9-trien-5-yl)ethanone?
The IUPAC name of 1-(7-hydroxy-8-methoxy-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6(11),7,9-trien-5-yl)ethanone (CID 630961) is 1-(7-hydroxy-8-methoxy-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6(11),7,9-trien-5-yl)ethanone.
What is the SMILES notation for 1-(7-hydroxy-8-methoxy-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6(11),7,9-trien-5-yl)ethanone?
The canonical SMILES for 1-(7-hydroxy-8-methoxy-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6(11),7,9-trien-5-yl)ethanone is COc1ccc2c(c1O)N(C(C)=O)C1CCC34CCCN5CCC21C53OCC4.
What is the InChIKey of 1-(7-hydroxy-8-methoxy-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6(11),7,9-trien-5-yl)ethanone?
The InChIKey is QGGACCULAHXNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-14(25)24-17-6-8-20-7-3-11-23-12-9-21(17,22(20,23)28-13-10-20)15-4-5-16(27-2)19(26)18(15)24/h4-5,17,26H,3,6-13H2,1-2H3.
What are the key properties of 1-(7-hydroxy-8-methoxy-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6(11),7,9-trien-5-yl)ethanone?
1-(7-hydroxy-8-methoxy-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6(11),7,9-trien-5-yl)ethanone has a molecular weight of 384.48 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-hydroxy-8-methoxy-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6(11),7,9-trien-5-yl)ethanone is sourced from PubChem (CID 630961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).