(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

C17H17NO3 — CID 131841576

IUPAC(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
SMILESCOc1cc2c3c(c1O)C1(C=CC(=O)C=C1)C[C@H]3NCC2
InChIInChI=1S/C17H17NO3/c1-21-13-8-10-4-7-18-12-9-17(5-2-11(19)3-6-17)15(14(10)12)16(13)20/h2-3,5-6,8,12,18,20H,4,7,9H2,1H3/t12-/m1/s1
InChIKeyLCAZZISCNMBVKG-GFCCVEGCSA-N
MW283.33 g/mol
LogP1.92
Rot. Bonds1

About (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

(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 (PubChem CID 131841576) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID131841576
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name(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
SMILESCOc1cc2c3c(c1O)C1(C=CC(=O)C=C1)C[C@H]3NCC2
InChIInChI=1S/C17H17NO3/c1-21-13-8-10-4-7-18-12-9-17(5-2-11(19)3-6-17)15(14(10)12)16(13)20/h2-3,5-6,8,12,18,20H,4,7,9H2,1H3/t12-/m1/s1
InChIKeyLCAZZISCNMBVKG-GFCCVEGCSA-N
XLogP1.92
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol
CID 5320211
(6aS)-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol
CID 101426476
(6aR)-10-methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,11-diol
CID 6454271
11-hydroxy-2'-[4-[(6-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]-10-methoxy-5-methylspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohexa-2,5-diene]-1'-one
CID 163011177
3-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-4-hydroxychromen-2-one
CID 54725413
[(6aS)-1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl] trifluoromethanesulfonate
CID 154049412
6,7-dimethoxy-8-nitro-1,2,3,4-tetrahydroisoquinolin-1-ol
CID 71428159
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
2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanol
CID 7157311
2,6-dimethoxy-4-[(2S)-pyrrolidin-2-yl]phenol;hydrochloride
CID 171196234
6,8-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline
CID 62375762

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc2c3c(c1O)C1(C=CC(=O)C=C1)C[C@H]3NCC2.
What is the InChIKey of (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?
The InChIKey is LCAZZISCNMBVKG-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H17NO3/c1-21-13-8-10-4-7-18-12-9-17(5-2-11(19)3-6-17)15(14(10)12)16(13)20/h2-3,5-6,8,12,18,20H,4,7,9H2,1H3/t12-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 283.33 g/mol, XLogP of 1.92, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 131841576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).