(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

C23H26N2O3 — CID 7342026

IUPAC(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
SMILESCCOc1cc2c3c(c1)[C@H](C)CC(C)(C)N3C(=O)/C2=N\c1ccc(OC)cc1
InChIInChI=1S/C23H26N2O3/c1-6-28-17-11-18-14(2)13-23(3,4)25-21(18)19(12-17)20(22(25)26)24-15-7-9-16(27-5)10-8-15/h7-12,14H,6,13H2,1-5H3/b24-20-/t14-/m1/s1
InChIKeyMMHYHLFTYFWZSY-ITCYTGBBSA-N
MW378.47 g/mol
LogP4.85
Rot. Bonds4

About (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

(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 (PubChem CID 7342026) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID7342026
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name(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
SMILESCCOc1cc2c3c(c1)[C@H](C)CC(C)(C)N3C(=O)/C2=N\c1ccc(OC)cc1
InChIInChI=1S/C23H26N2O3/c1-6-28-17-11-18-14(2)13-23(3,4)25-21(18)19(12-17)20(22(25)26)24-15-7-9-16(27-5)10-8-15/h7-12,14H,6,13H2,1-5H3/b24-20-/t14-/m1/s1
InChIKeyMMHYHLFTYFWZSY-ITCYTGBBSA-N
XLogP4.85
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

3-(4-ethoxyphenyl)imino-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 4899152
(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
(9R)-3-(3-chlorophenyl)imino-6-ethoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 7342030
(9R)-3-(3,4-dichlorophenyl)imino-6-ethyl-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 7342006
(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
6-ethoxy-9,11,11-trimethyl-3-(4-methylphenyl)imino-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one
CID 1494670
6-ethoxy-1,2,2,4-tetramethyl-3,4-dihydroquinoline
CID 14387762
(5Z)-5-(6-methoxy-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 162787372
(9S)-6-ethyl-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,3-dione
CID 6578030
6-methoxy-3-[2-(8-methoxy-2-oxochromen-3-yl)-2-oxoethylidene]-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 171320363
5-bromo-3-(4-ethoxyphenyl)imino-1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]indol-2-one
CID 4006529
3-(4-methoxyphenyl)imino-1-[(4-methylpiperidin-1-yl)methyl]indol-2-one
CID 1250579

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1cc2c3c(c1)[C@H](C)CC(C)(C)N3C(=O)/C2=N\c1ccc(OC)cc1.
What is the InChIKey of (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?
The InChIKey is MMHYHLFTYFWZSY-ITCYTGBBSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-6-28-17-11-18-14(2)13-23(3,4)25-21(18)19(12-17)20(22(25)26)24-15-7-9-16(27-5)10-8-15/h7-12,14H,6,13H2,1-5H3/b24-20-/t14-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 378.47 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 7342026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).