(1R,10S,11S)-6-hydroxy-12-methyl-12-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one

C17H21NO2 — CID 71541559

IUPAC(1R,10S,11S)-6-hydroxy-12-methyl-12-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one
SMILESCN1CC[C@]23CCC[C@H]1[C@H]2CC(=O)c1c(O)cccc13
InChIInChI=1S/C17H21NO2/c1-18-9-8-17-7-3-5-13(18)12(17)10-15(20)16-11(17)4-2-6-14(16)19/h2,4,6,12-13,19H,3,5,7-10H2,1H3/t12-,13+,17+/m1/s1
InChIKeyWRHWRFSXNKKNHT-IGCXYCKISA-N
MW271.36 g/mol
LogP2.72
Rot. Bonds

About (1R,10S,11S)-6-hydroxy-12-methyl-12-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one

(1R,10S,11S)-6-hydroxy-12-methyl-12-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one (PubChem CID 71541559) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is (1R,10S,11S)-6-hydroxy-12-methyl-12-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one.

Molecular Properties

Compound Name(1R,10S,11S)-6-hydroxy-12-methyl-12-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one
PubChem CID71541559
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name(1R,10S,11S)-6-hydroxy-12-methyl-12-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one
SMILESCN1CC[C@]23CCC[C@H]1[C@H]2CC(=O)c1c(O)cccc13
InChIInChI=1S/C17H21NO2/c1-18-9-8-17-7-3-5-13(18)12(17)10-15(20)16-11(17)4-2-6-14(16)19/h2,4,6,12-13,19H,3,5,7-10H2,1H3/t12-,13+,17+/m1/s1
InChIKeyWRHWRFSXNKKNHT-IGCXYCKISA-N
XLogP2.72
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,10S,11S)-6-hydroxy-12-methyl-12-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one with MolForge

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Related Compounds

(1S,9R)-11-methyl-8-oxa-11-azatetracyclo[8.3.3.01,9.02,7]hexadeca-2(7),3,5-trien-6-ol
CID 177479111
(1S,9S,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,4-diol;hydrochloride
CID 6916339
(1R,9S,10R,11R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,4,11-triol
CID 3047871
(1R,5R,9R)-5-(2-fluorophenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-9-ol
CID 11448058
3-[(1R,5R,9S)-2,9-dimethyl-2-azabicyclo[3.3.1]nonan-5-yl]phenol;hydrochloride
CID 45262435
(1S,9S,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 5390113
(1S,9R,10S)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;phosphoric acid
CID 5492722
(1R,9R,10R)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;phosphoric acid
CID 68667066
(1R,9S,10R)-4-hydroxy-3,11,12-trimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 162939276
(1S,9R,10S)-11-methyl-8-oxa-11-azatetracyclo[8.3.3.01,9.02,7]hexadeca-2(7),3,5-trien-6-amine
CID 11288027
3-[(3aS,6aS)-1-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]phenol
CID 102361150
(1S,5R)-2,9-dimethyl-5-(3-methylphenyl)-2-azabicyclo[3.3.1]nonane
CID 159977766

Frequently Asked Questions

What is the IUPAC name of (1R,10S,11S)-6-hydroxy-12-methyl-12-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one?
The IUPAC name of (1R,10S,11S)-6-hydroxy-12-methyl-12-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one (CID 71541559) is (1R,10S,11S)-6-hydroxy-12-methyl-12-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one.
What is the SMILES notation for (1R,10S,11S)-6-hydroxy-12-methyl-12-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one?
The canonical SMILES for (1R,10S,11S)-6-hydroxy-12-methyl-12-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one is CN1CC[C@]23CCC[C@H]1[C@H]2CC(=O)c1c(O)cccc13.
What is the InChIKey of (1R,10S,11S)-6-hydroxy-12-methyl-12-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one?
The InChIKey is WRHWRFSXNKKNHT-IGCXYCKISA-N. The full InChI is InChI=1S/C17H21NO2/c1-18-9-8-17-7-3-5-13(18)12(17)10-15(20)16-11(17)4-2-6-14(16)19/h2,4,6,12-13,19H,3,5,7-10H2,1H3/t12-,13+,17+/m1/s1.
What are the key properties of (1R,10S,11S)-6-hydroxy-12-methyl-12-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one?
(1R,10S,11S)-6-hydroxy-12-methyl-12-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one has a molecular weight of 271.36 g/mol, XLogP of 2.72, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,11S)-6-hydroxy-12-methyl-12-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one is sourced from PubChem (CID 71541559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).