(2R,4S)-10,11-dimethoxyspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohex-2-ene]-1'-one

C18H21NO3 — CID 163036016

IUPAC(2R,4S)-10,11-dimethoxyspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohex-2-ene]-1'-one
SMILESCOc1cc2c3c(c1OC)[C@@]1(C=CC(=O)CC1)C[C@@H]3NCC2
InChIInChI=1S/C18H21NO3/c1-21-14-9-11-5-8-19-13-10-18(6-3-12(20)4-7-18)16(15(11)13)17(14)22-2/h3,6,9,13,19H,4-5,7-8,10H2,1-2H3/t13-,18+/m0/s1
InChIKeyWQKRIBXUPQCEGV-SCLBCKFNSA-N
MW299.37 g/mol
LogP2.45
Rot. Bonds2

About (2R,4S)-10,11-dimethoxyspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohex-2-ene]-1'-one

(2R,4S)-10,11-dimethoxyspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohex-2-ene]-1'-one (PubChem CID 163036016) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is (2R,4S)-10,11-dimethoxyspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohex-2-ene]-1'-one.

Molecular Properties

Compound Name(2R,4S)-10,11-dimethoxyspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohex-2-ene]-1'-one
PubChem CID163036016
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name(2R,4S)-10,11-dimethoxyspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohex-2-ene]-1'-one
SMILESCOc1cc2c3c(c1OC)[C@@]1(C=CC(=O)CC1)C[C@@H]3NCC2
InChIInChI=1S/C18H21NO3/c1-21-14-9-11-5-8-19-13-10-18(6-3-12(20)4-7-18)16(15(11)13)17(14)22-2/h3,6,9,13,19H,4-5,7-8,10H2,1-2H3/t13-,18+/m0/s1
InChIKeyWQKRIBXUPQCEGV-SCLBCKFNSA-N
XLogP2.45
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,4S)-10,11-dimethoxyspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohex-2-ene]-1'-one with MolForge

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Related Compounds

(4R)-11-hydroxy-10-methoxyspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohexa-2,5-diene]-1'-one
CID 131841576
6,7,8-trimethoxy-1-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline
CID 83970461
4,5,15,16-tetramethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),3,5,13,15-pentaene
CID 56959610
1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol
CID 5320211
6,7-dimethoxy-8-nitro-1,2,3,4-tetrahydroisoquinolin-1-ol
CID 71428159
(6aS)-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol
CID 101426476
1-[(4R)-6'-hydroxyimino-10,11-dimethoxyspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,3'-cyclohexa-1,4-diene]-5-yl]ethanone
CID 1205994
7-ethoxy-6,8-dimethoxy-1-propan-2-yl-1,2,3,4-tetrahydroisoquinoline
CID 112514013
[(6aS)-1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl] trifluoromethanesulfonate
CID 154049412
1,10-dimethoxy-2,9-di(propan-2-yloxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
CID 11350028
7,8-dimethoxy-3,3a,4,5-tetrahydro-2H-acenaphthylen-1-one
CID 19820648
(3R)-3-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 101002846

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-10,11-dimethoxyspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohex-2-ene]-1'-one?
The IUPAC name of (2R,4S)-10,11-dimethoxyspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohex-2-ene]-1'-one (CID 163036016) is (2R,4S)-10,11-dimethoxyspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohex-2-ene]-1'-one.
What is the SMILES notation for (2R,4S)-10,11-dimethoxyspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohex-2-ene]-1'-one?
The canonical SMILES for (2R,4S)-10,11-dimethoxyspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohex-2-ene]-1'-one is COc1cc2c3c(c1OC)[C@@]1(C=CC(=O)CC1)C[C@@H]3NCC2.
What is the InChIKey of (2R,4S)-10,11-dimethoxyspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohex-2-ene]-1'-one?
The InChIKey is WQKRIBXUPQCEGV-SCLBCKFNSA-N. The full InChI is InChI=1S/C18H21NO3/c1-21-14-9-11-5-8-19-13-10-18(6-3-12(20)4-7-18)16(15(11)13)17(14)22-2/h3,6,9,13,19H,4-5,7-8,10H2,1-2H3/t13-,18+/m0/s1.
What are the key properties of (2R,4S)-10,11-dimethoxyspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohex-2-ene]-1'-one?
(2R,4S)-10,11-dimethoxyspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohex-2-ene]-1'-one has a molecular weight of 299.37 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-10,11-dimethoxyspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohex-2-ene]-1'-one is sourced from PubChem (CID 163036016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).