7,8,9-trimethoxy-5-propanoyl-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6,8,10-trien-18-one

C25H32N2O6 — CID 594877

IUPAC7,8,9-trimethoxy-5-propanoyl-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6,8,10-trien-18-one
SMILESCCC(=O)N1c2c(cc(OC)c(OC)c2OC)C23CCN4CCCC5(CCC12)CC(=O)OC453
InChIInChI=1S/C25H32N2O6/c1-5-18(28)27-17-7-9-23-8-6-11-26-12-10-24(17,25(23,26)33-19(29)14-23)15-13-16(30-2)21(31-3)22(32-4)20(15)27/h13,17H,5-12,14H2,1-4H3
InChIKeyNVRFOCOGUIYAQL-UHFFFAOYSA-N
MW456.54 g/mol
LogP3.00
Rot. Bonds4

About 7,8,9-trimethoxy-5-propanoyl-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6,8,10-trien-18-one

7,8,9-trimethoxy-5-propanoyl-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6,8,10-trien-18-one (PubChem CID 594877) has the molecular formula C25H32N2O6 and a molecular weight of 456.54 g/mol. Its IUPAC name is 7,8,9-trimethoxy-5-propanoyl-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6,8,10-trien-18-one.

Molecular Properties

Compound Name7,8,9-trimethoxy-5-propanoyl-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6,8,10-trien-18-one
PubChem CID594877
Molecular FormulaC25H32N2O6
Molecular Weight456.54 g/mol
Exact Mass456.23
IUPAC Name7,8,9-trimethoxy-5-propanoyl-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6,8,10-trien-18-one
SMILESCCC(=O)N1c2c(cc(OC)c(OC)c2OC)C23CCN4CCCC5(CCC12)CC(=O)OC453
InChIInChI=1S/C25H32N2O6/c1-5-18(28)27-17-7-9-23-8-6-11-26-12-10-24(17,25(23,26)33-19(29)14-23)15-13-16(30-2)21(31-3)22(32-4)20(15)27/h13,17H,5-12,14H2,1-4H3
InChIKeyNVRFOCOGUIYAQL-UHFFFAOYSA-N
XLogP3.00
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7,8,9-trimethoxy-5-propanoyl-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6,8,10-trien-18-one with MolForge

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Related Compounds

1-[(1R,4R,12R,16S)-7,8,9-trimethoxy-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6,8,10-trien-5-yl]propan-1-one
CID 22216732
1-[(1R,4R,12R,16S)-7,8-dihydroxy-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 163034690
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
1-butyl-5,6,7-trimethoxy-2,3-dihydroindole-2-carboxylic acid
CID 174713204
1-[(1R,9R,11R,17R)-18-ethylidene-6-hydroxy-5-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-8-yl]propan-1-one
CID 163040245
6-[2-(3,4,5-trimethoxyphenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175386
3,4,5-trimethoxy-N-(1-propanoylpiperidin-4-yl)benzamide
CID 108549301
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 135090690
1,5-dioxa-9-azaspiro[5.5]undecan-9-yl-(3,4,5-trimethoxyphenyl)methanone
CID 90510481
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
2-[cyclopentyl(ethyl)amino]-3,4,5-trimethoxybenzoic acid
CID 88822201
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

Frequently Asked Questions

What is the IUPAC name of 7,8,9-trimethoxy-5-propanoyl-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6,8,10-trien-18-one?
The IUPAC name of 7,8,9-trimethoxy-5-propanoyl-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6,8,10-trien-18-one (CID 594877) is 7,8,9-trimethoxy-5-propanoyl-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6,8,10-trien-18-one.
What is the SMILES notation for 7,8,9-trimethoxy-5-propanoyl-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6,8,10-trien-18-one?
The canonical SMILES for 7,8,9-trimethoxy-5-propanoyl-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6,8,10-trien-18-one is CCC(=O)N1c2c(cc(OC)c(OC)c2OC)C23CCN4CCCC5(CCC12)CC(=O)OC453.
What is the InChIKey of 7,8,9-trimethoxy-5-propanoyl-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6,8,10-trien-18-one?
The InChIKey is NVRFOCOGUIYAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O6/c1-5-18(28)27-17-7-9-23-8-6-11-26-12-10-24(17,25(23,26)33-19(29)14-23)15-13-16(30-2)21(31-3)22(32-4)20(15)27/h13,17H,5-12,14H2,1-4H3.
What are the key properties of 7,8,9-trimethoxy-5-propanoyl-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6,8,10-trien-18-one?
7,8,9-trimethoxy-5-propanoyl-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6,8,10-trien-18-one has a molecular weight of 456.54 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8,9-trimethoxy-5-propanoyl-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6,8,10-trien-18-one is sourced from PubChem (CID 594877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).