(9R,11R)-10,11-dimethyl-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),3,5,12,14-hexaene-3,4-diol

C17H17NO2 — CID 13393907

IUPAC(9R,11R)-10,11-dimethyl-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),3,5,12,14-hexaene-3,4-diol
SMILESC[C@@H]1c2cccc3c2[C@@H](Cc2ccc(O)c(O)c2-3)N1C
InChIInChI=1S/C17H17NO2/c1-9-11-4-3-5-12-15-10(6-7-14(19)17(15)20)8-13(16(11)12)18(9)2/h3-7,9,13,19-20H,8H2,1-2H3/t9-,13-/m1/s1
InChIKeyXQNGYOMZJRMEHM-NOZJJQNGSA-N
MW267.33 g/mol
LogP3.37
Rot. Bonds

About (9R,11R)-10,11-dimethyl-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),3,5,12,14-hexaene-3,4-diol

(9R,11R)-10,11-dimethyl-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),3,5,12,14-hexaene-3,4-diol (PubChem CID 13393907) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is (9R,11R)-10,11-dimethyl-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),3,5,12,14-hexaene-3,4-diol.

Molecular Properties

Compound Name(9R,11R)-10,11-dimethyl-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),3,5,12,14-hexaene-3,4-diol
PubChem CID13393907
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name(9R,11R)-10,11-dimethyl-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),3,5,12,14-hexaene-3,4-diol
SMILESC[C@@H]1c2cccc3c2[C@@H](Cc2ccc(O)c(O)c2-3)N1C
InChIInChI=1S/C17H17NO2/c1-9-11-4-3-5-12-15-10(6-7-14(19)17(15)20)8-13(16(11)12)18(9)2/h3-7,9,13,19-20H,8H2,1-2H3/t9-,13-/m1/s1
InChIKeyXQNGYOMZJRMEHM-NOZJJQNGSA-N
XLogP3.37
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

bis((6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol);hydrochloride
CID 3046132
sodium;(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydride
CID 174625151
tetrakis((6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol);trihydrate;tetrahydrochloride
CID 20843067
(6aS)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrate;hydrochloride
CID 6604693
(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;methyl acetate
CID 121437272
(6aS)-6-(trideuterio(113C)methyl)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrochloride
CID 163321983
6-(2-chlorobutyl)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrochloride
CID 3038574
6-(2-chloroethyl)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol
CID 13059526
(6aS)-6-prop-2-enyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrochloride
CID 14761087
(6aR)-10-methyl-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol
CID 10613676
(3S)-7-hydroxy-2,3-dimethyl-1,3-dihydroisoindole-1-carbaldehyde
CID 174642930
2-(2-fluoroethoxy)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol
CID 75967295

Frequently Asked Questions

What is the IUPAC name of (9R,11R)-10,11-dimethyl-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),3,5,12,14-hexaene-3,4-diol?
The IUPAC name of (9R,11R)-10,11-dimethyl-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),3,5,12,14-hexaene-3,4-diol (CID 13393907) is (9R,11R)-10,11-dimethyl-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),3,5,12,14-hexaene-3,4-diol.
What is the SMILES notation for (9R,11R)-10,11-dimethyl-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),3,5,12,14-hexaene-3,4-diol?
The canonical SMILES for (9R,11R)-10,11-dimethyl-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),3,5,12,14-hexaene-3,4-diol is C[C@@H]1c2cccc3c2[C@@H](Cc2ccc(O)c(O)c2-3)N1C.
What is the InChIKey of (9R,11R)-10,11-dimethyl-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),3,5,12,14-hexaene-3,4-diol?
The InChIKey is XQNGYOMZJRMEHM-NOZJJQNGSA-N. The full InChI is InChI=1S/C17H17NO2/c1-9-11-4-3-5-12-15-10(6-7-14(19)17(15)20)8-13(16(11)12)18(9)2/h3-7,9,13,19-20H,8H2,1-2H3/t9-,13-/m1/s1.
What are the key properties of (9R,11R)-10,11-dimethyl-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),3,5,12,14-hexaene-3,4-diol?
(9R,11R)-10,11-dimethyl-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),3,5,12,14-hexaene-3,4-diol has a molecular weight of 267.33 g/mol, XLogP of 3.37, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,11R)-10,11-dimethyl-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),3,5,12,14-hexaene-3,4-diol is sourced from PubChem (CID 13393907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).