(1S,2R,13R,15R)-2-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadeca-7,9-diene-11,12-dione

C16H19NO3 — CID 177491579

IUPAC(1S,2R,13R,15R)-2-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadeca-7,9-diene-11,12-dione
SMILESC[C@@H]1C[C@H]2C(=O)C(=O)C3=CC=CN4CCC[C@]2(O)[C@]34C1
InChIInChI=1S/C16H19NO3/c1-10-8-12-14(19)13(18)11-4-2-6-17-7-3-5-16(12,20)15(11,17)9-10/h2,4,6,10,12,20H,3,5,7-9H2,1H3/t10-,12+,15+,16-/m1/s1
InChIKeyRKKUMJNJOIBLOP-WJCKQCIISA-N
MW273.33 g/mol
LogP1.20
Rot. Bonds

About (1S,2R,13R,15R)-2-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadeca-7,9-diene-11,12-dione

(1S,2R,13R,15R)-2-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadeca-7,9-diene-11,12-dione (PubChem CID 177491579) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is (1S,2R,13R,15R)-2-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadeca-7,9-diene-11,12-dione.

Molecular Properties

Compound Name(1S,2R,13R,15R)-2-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadeca-7,9-diene-11,12-dione
PubChem CID177491579
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name(1S,2R,13R,15R)-2-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadeca-7,9-diene-11,12-dione
SMILESC[C@@H]1C[C@H]2C(=O)C(=O)C3=CC=CN4CCC[C@]2(O)[C@]34C1
InChIInChI=1S/C16H19NO3/c1-10-8-12-14(19)13(18)11-4-2-6-17-7-3-5-16(12,20)15(11,17)9-10/h2,4,6,10,12,20H,3,5,7-9H2,1H3/t10-,12+,15+,16-/m1/s1
InChIKeyRKKUMJNJOIBLOP-WJCKQCIISA-N
XLogP1.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (1S,2R,13R,15R)-2-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadeca-7,9-diene-11,12-dione with MolForge

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Related Compounds

(1R,2R,13R,15S)-2,10-dihydroxy-15-methyl-6-azatetracyclo[7.7.0.01,6.02,13]hexadec-9-en-11-one
CID 177413449
17-hydroxy-15-methyl-6-azatetracyclo[8.7.0.01,13.06,17]heptadecan-11-one
CID 163056711
(8S,8aS)-8a-hydroxy-8-methyl-1,2,5,6,7,8-hexahydroindolizin-3-one
CID 101002230
5-chloro-2-(3-hydroxy-3-methylpiperidin-1-yl)benzaldehyde
CID 114844580
8a-hydroxy-5-methyl-5,6,7,8-tetrahydroindolizin-1-one
CID 71321727
(1S,5S,6R,8R)-6-methyltricyclo[6.3.0.01,5]undecane-5,8-diol
CID 131857790
[(1R,2S,10S,11R,13S,14R,15S)-2,14-dihydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] acetate
CID 22525096
1-(3,5-dimethylcyclohexyl)-4-methylazepan-4-ol
CID 107408334
8-hydroxy-5-methyl-12-azatetracyclo[10.4.0.01,6.03,8]hexadecane-7,16-dione
CID 75041764
(1S,2R,10S,13S,15R)-2-hydroxy-15-methyl-6-oxido-6-azoniatetracyclo[8.6.0.01,6.02,13]hexadecan-11-one
CID 12989874
(1S,8S)-8-hydroxy-5-methyl-12-azatetracyclo[10.4.0.01,6.03,8]hexadecane-7,16-dione
CID 45101514
(3,5-dimethyl-3-bicyclo[5.1.1]nonanyl)-(3,3-dimethylpiperidin-1-yl)methanone
CID 123513598

Frequently Asked Questions

What is the IUPAC name of (1S,2R,13R,15R)-2-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadeca-7,9-diene-11,12-dione?
The IUPAC name of (1S,2R,13R,15R)-2-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadeca-7,9-diene-11,12-dione (CID 177491579) is (1S,2R,13R,15R)-2-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadeca-7,9-diene-11,12-dione.
What is the SMILES notation for (1S,2R,13R,15R)-2-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadeca-7,9-diene-11,12-dione?
The canonical SMILES for (1S,2R,13R,15R)-2-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadeca-7,9-diene-11,12-dione is C[C@@H]1C[C@H]2C(=O)C(=O)C3=CC=CN4CCC[C@]2(O)[C@]34C1.
What is the InChIKey of (1S,2R,13R,15R)-2-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadeca-7,9-diene-11,12-dione?
The InChIKey is RKKUMJNJOIBLOP-WJCKQCIISA-N. The full InChI is InChI=1S/C16H19NO3/c1-10-8-12-14(19)13(18)11-4-2-6-17-7-3-5-16(12,20)15(11,17)9-10/h2,4,6,10,12,20H,3,5,7-9H2,1H3/t10-,12+,15+,16-/m1/s1.
What are the key properties of (1S,2R,13R,15R)-2-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadeca-7,9-diene-11,12-dione?
(1S,2R,13R,15R)-2-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadeca-7,9-diene-11,12-dione has a molecular weight of 273.33 g/mol, XLogP of 1.20, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,13R,15R)-2-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadeca-7,9-diene-11,12-dione is sourced from PubChem (CID 177491579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).