6-ethylidene-3-hydroxy-11,20-dimethyl-4,21-dioxa-11,20-diazahexacyclo[8.7.3.22,9.01,10.02,7.012,17]docosa-12,14,16-trien-22-one

C22H26N2O4 — CID 604323

IUPAC6-ethylidene-3-hydroxy-11,20-dimethyl-4,21-dioxa-11,20-diazahexacyclo[8.7.3.22,9.01,10.02,7.012,17]docosa-12,14,16-trien-22-one
SMILESCC=C1COC(O)C23C(=O)OC(CC12)C12N(C)CCC31c1ccccc1N2C
InChIInChI=1S/C22H26N2O4/c1-4-13-12-27-18(25)21-15(13)11-17(28-19(21)26)22-20(21,9-10-23(22)2)14-7-5-6-8-16(14)24(22)3/h4-8,15,17-18,25H,9-12H2,1-3H3
InChIKeyLKCWICFZIMFWBP-UHFFFAOYSA-N
MW382.46 g/mol
LogP1.63
Rot. Bonds

About 6-ethylidene-3-hydroxy-11,20-dimethyl-4,21-dioxa-11,20-diazahexacyclo[8.7.3.22,9.01,10.02,7.012,17]docosa-12,14,16-trien-22-one

6-ethylidene-3-hydroxy-11,20-dimethyl-4,21-dioxa-11,20-diazahexacyclo[8.7.3.22,9.01,10.02,7.012,17]docosa-12,14,16-trien-22-one (PubChem CID 604323) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 6-ethylidene-3-hydroxy-11,20-dimethyl-4,21-dioxa-11,20-diazahexacyclo[8.7.3.22,9.01,10.02,7.012,17]docosa-12,14,16-trien-22-one.

Molecular Properties

Compound Name6-ethylidene-3-hydroxy-11,20-dimethyl-4,21-dioxa-11,20-diazahexacyclo[8.7.3.22,9.01,10.02,7.012,17]docosa-12,14,16-trien-22-one
PubChem CID604323
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name6-ethylidene-3-hydroxy-11,20-dimethyl-4,21-dioxa-11,20-diazahexacyclo[8.7.3.22,9.01,10.02,7.012,17]docosa-12,14,16-trien-22-one
SMILESCC=C1COC(O)C23C(=O)OC(CC12)C12N(C)CCC31c1ccccc1N2C
InChIInChI=1S/C22H26N2O4/c1-4-13-12-27-18(25)21-15(13)11-17(28-19(21)26)22-20(21,9-10-23(22)2)14-7-5-6-8-16(14)24(22)3/h4-8,15,17-18,25H,9-12H2,1-3H3
InChIKeyLKCWICFZIMFWBP-UHFFFAOYSA-N
XLogP1.63
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-ethylidene-3-hydroxy-11,20-dimethyl-4,21-dioxa-11,20-diazahexacyclo[8.7.3.22,9.01,10.02,7.012,17]docosa-12,14,16-trien-22-one with MolForge

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Related Compounds

methyl (1R,2S,10S,16S,17R,18S)-15-ethylidene-18-hydroxy-3-methyl-19-oxa-3,13-diazahexacyclo[14.3.1.02,10.02,13.04,9.010,17]icosa-4,6,8-triene-17-carboxylate
CID 162937613
methyl (1R,2R,15E,16R)-15-ethylidene-18-hydroxy-19-oxa-3,13-diazahexacyclo[14.3.1.02,10.02,13.04,9.010,17]icosa-4,6,8-triene-17-carboxylate
CID 137325442
(3aS,8bS)-3,4,8b-trimethyl-1,2-dihydropyrrolo[2,3-b]indol-3a-ol
CID 54468713
methyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-19-(hydroxymethyl)-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate
CID 163186991
(1S,2R,5S,7S,8R,9S,10S)-6-ethylidene-5,9,13-trihydroxy-11,20-dimethyl-8-propan-2-yl-4-oxa-11,20-diazapentacyclo[8.7.3.01,10.02,7.012,17]icosa-12(17),13,15-triene-2-carboxylic acid
CID 162966477
(1R,9R,10R,11R,13S,17R,26R,27S,28R,29R,30E,35S,37S,38S,40Z)-30,40-di(ethylidene)-27-hydroxy-8,14,24,32-tetrazadodecacyclo[27.5.2.211,14.11,28.110,17.02,7.09,26.013,17.018,23.032,35.08,37.024,38]tetraconta-2,4,6,18,20,22-hexaen-25-one
CID 86302606
(1S,9S)-8,16-dimethyl-13-methylidene-8,16-diazatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene
CID 118909073
(1R,11S,12E)-8-acetyl-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.09,14]octadeca-2,4,6-trien-18-one
CID 135003685
1'-methylspiro[cyclopropane-1,3'-indole]-2'-one
CID 14317864
(1S,8S,9R,16R,17R,18R,21S,23R,26S,27S)-21,23-dimethyl-20,24-dioxaoctacyclo[14.11.0.02,7.08,26.09,18.010,15.017,27.018,26]heptacosa-2,4,6,10,12,14-hexaene-19,25-dione
CID 139042014
2-amino-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one
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CID 91914380

Frequently Asked Questions

What is the IUPAC name of 6-ethylidene-3-hydroxy-11,20-dimethyl-4,21-dioxa-11,20-diazahexacyclo[8.7.3.22,9.01,10.02,7.012,17]docosa-12,14,16-trien-22-one?
The IUPAC name of 6-ethylidene-3-hydroxy-11,20-dimethyl-4,21-dioxa-11,20-diazahexacyclo[8.7.3.22,9.01,10.02,7.012,17]docosa-12,14,16-trien-22-one (CID 604323) is 6-ethylidene-3-hydroxy-11,20-dimethyl-4,21-dioxa-11,20-diazahexacyclo[8.7.3.22,9.01,10.02,7.012,17]docosa-12,14,16-trien-22-one.
What is the SMILES notation for 6-ethylidene-3-hydroxy-11,20-dimethyl-4,21-dioxa-11,20-diazahexacyclo[8.7.3.22,9.01,10.02,7.012,17]docosa-12,14,16-trien-22-one?
The canonical SMILES for 6-ethylidene-3-hydroxy-11,20-dimethyl-4,21-dioxa-11,20-diazahexacyclo[8.7.3.22,9.01,10.02,7.012,17]docosa-12,14,16-trien-22-one is CC=C1COC(O)C23C(=O)OC(CC12)C12N(C)CCC31c1ccccc1N2C.
What is the InChIKey of 6-ethylidene-3-hydroxy-11,20-dimethyl-4,21-dioxa-11,20-diazahexacyclo[8.7.3.22,9.01,10.02,7.012,17]docosa-12,14,16-trien-22-one?
The InChIKey is LKCWICFZIMFWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-4-13-12-27-18(25)21-15(13)11-17(28-19(21)26)22-20(21,9-10-23(22)2)14-7-5-6-8-16(14)24(22)3/h4-8,15,17-18,25H,9-12H2,1-3H3.
What are the key properties of 6-ethylidene-3-hydroxy-11,20-dimethyl-4,21-dioxa-11,20-diazahexacyclo[8.7.3.22,9.01,10.02,7.012,17]docosa-12,14,16-trien-22-one?
6-ethylidene-3-hydroxy-11,20-dimethyl-4,21-dioxa-11,20-diazahexacyclo[8.7.3.22,9.01,10.02,7.012,17]docosa-12,14,16-trien-22-one has a molecular weight of 382.46 g/mol, XLogP of 1.63, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylidene-3-hydroxy-11,20-dimethyl-4,21-dioxa-11,20-diazahexacyclo[8.7.3.22,9.01,10.02,7.012,17]docosa-12,14,16-trien-22-one is sourced from PubChem (CID 604323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).