(9S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-6-ethyl-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

C24H26N2O3 — CID 7342009

IUPAC(9S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-6-ethyl-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
SMILESCCc1cc2c3c(c1)[C@@H](C)CC(C)(C)N3C(=O)/C2=N\c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H26N2O3/c1-5-15-10-17-14(2)13-24(3,4)26-22(17)18(11-15)21(23(26)27)25-16-6-7-19-20(12-16)29-9-8-28-19/h6-7,10-12,14H,5,8-9,13H2,1-4H3/b25-21-/t14-/m0/s1
InChIKeyRPOUJVXKQLCAKN-PWXGDEFJSA-N
MW390.48 g/mol
LogP4.77
Rot. Bonds2

About (9S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-6-ethyl-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

(9S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-6-ethyl-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (PubChem CID 7342009) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is (9S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-6-ethyl-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one.

Molecular Properties

Compound Name(9S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-6-ethyl-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
PubChem CID7342009
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Name(9S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-6-ethyl-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
SMILESCCc1cc2c3c(c1)[C@@H](C)CC(C)(C)N3C(=O)/C2=N\c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H26N2O3/c1-5-15-10-17-14(2)13-24(3,4)26-22(17)18(11-15)21(23(26)27)25-16-6-7-19-20(12-16)29-9-8-28-19/h6-7,10-12,14H,5,8-9,13H2,1-4H3/b25-21-/t14-/m0/s1
InChIKeyRPOUJVXKQLCAKN-PWXGDEFJSA-N
XLogP4.77
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (9S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-6-ethyl-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one with MolForge

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Related Compounds

(9R)-6-ethoxy-3-(4-methoxyphenyl)imino-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 7342026
(9S)-3-(4-methoxyphenyl)imino-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 7340038
5-(6-ethyl-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 171340520
10,12,12-trimethyl-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one
CID 175653716
(9R)-5,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,3-dione
CID 2202571
11,24-diethyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene
CID 3355803
2,3-dibromo-6,18-diethyl-10,14-dioxatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene
CID 134885244
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-diethylcyclobutan-1-one
CID 81415943
(3Z)-1-ethyl-3-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]indol-2-one
CID 58795373
(5Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 3094700
3-[(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)imino]-1-phenylindol-2-one
CID 59060905
(5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(4-ethylphenyl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 7962117

Frequently Asked Questions

What is the IUPAC name of (9S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-6-ethyl-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The IUPAC name of (9S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-6-ethyl-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (CID 7342009) is (9S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-6-ethyl-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one.
What is the SMILES notation for (9S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-6-ethyl-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The canonical SMILES for (9S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-6-ethyl-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is CCc1cc2c3c(c1)[C@@H](C)CC(C)(C)N3C(=O)/C2=N\c1ccc2c(c1)OCCO2.
What is the InChIKey of (9S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-6-ethyl-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The InChIKey is RPOUJVXKQLCAKN-PWXGDEFJSA-N. The full InChI is InChI=1S/C24H26N2O3/c1-5-15-10-17-14(2)13-24(3,4)26-22(17)18(11-15)21(23(26)27)25-16-6-7-19-20(12-16)29-9-8-28-19/h6-7,10-12,14H,5,8-9,13H2,1-4H3/b25-21-/t14-/m0/s1.
What are the key properties of (9S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-6-ethyl-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
(9S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-6-ethyl-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one has a molecular weight of 390.48 g/mol, XLogP of 4.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-6-ethyl-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is sourced from PubChem (CID 7342009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).