[(1R)-3-hydroxy-6,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-4-yl] acetate

C20H25NO3 — CID 138546442

IUPAC[(1R)-3-hydroxy-6,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-4-yl] acetate
SMILESCC(=O)Oc1cc(C)c2c(c1O)[C@@]13CCC=CC1C(C2)N(C)CC3
InChIInChI=1S/C20H25NO3/c1-12-10-17(24-13(2)22)19(23)18-14(12)11-16-15-6-4-5-7-20(15,18)8-9-21(16)3/h4,6,10,15-16,23H,5,7-9,11H2,1-3H3/t15?,16?,20-/m1/s1
InChIKeyANQPNBKDKWMMGV-ALLBUHFWSA-N
MW327.42 g/mol
LogP3.09
Rot. Bonds1

About [(1R)-3-hydroxy-6,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-4-yl] acetate

[(1R)-3-hydroxy-6,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-4-yl] acetate (PubChem CID 138546442) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is [(1R)-3-hydroxy-6,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-4-yl] acetate.

Molecular Properties

Compound Name[(1R)-3-hydroxy-6,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-4-yl] acetate
PubChem CID138546442
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name[(1R)-3-hydroxy-6,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-4-yl] acetate
SMILESCC(=O)Oc1cc(C)c2c(c1O)[C@@]13CCC=CC1C(C2)N(C)CC3
InChIInChI=1S/C20H25NO3/c1-12-10-17(24-13(2)22)19(23)18-14(12)11-16-15-6-4-5-7-20(15,18)8-9-21(16)3/h4,6,10,15-16,23H,5,7-9,11H2,1-3H3/t15?,16?,20-/m1/s1
InChIKeyANQPNBKDKWMMGV-ALLBUHFWSA-N
XLogP3.09
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(1R)-3-hydroxy-6,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-4-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Morphine
CID 5288826
Codeine
CID 5284371
Sinomenine
CID 5459308
Heroin
CID 5462328
Oripavine
CID 5462306
Nalorphine
CID 5284595
Dihydromorphine
CID 5359421
Dihydrocodeine
CID 5284543
Ethylmorphine
CID 5359271
Normorphine
CID 5462508
6-Acetylmorphine
CID 5462507
Acetylcodeine
CID 5486550

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-hydroxy-6,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-4-yl] acetate?
The IUPAC name of [(1R)-3-hydroxy-6,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-4-yl] acetate (CID 138546442) is [(1R)-3-hydroxy-6,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-4-yl] acetate.
What is the SMILES notation for [(1R)-3-hydroxy-6,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-4-yl] acetate?
The canonical SMILES for [(1R)-3-hydroxy-6,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-4-yl] acetate is CC(=O)Oc1cc(C)c2c(c1O)[C@@]13CCC=CC1C(C2)N(C)CC3.
What is the InChIKey of [(1R)-3-hydroxy-6,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-4-yl] acetate?
The InChIKey is ANQPNBKDKWMMGV-ALLBUHFWSA-N. The full InChI is InChI=1S/C20H25NO3/c1-12-10-17(24-13(2)22)19(23)18-14(12)11-16-15-6-4-5-7-20(15,18)8-9-21(16)3/h4,6,10,15-16,23H,5,7-9,11H2,1-3H3/t15?,16?,20-/m1/s1.
What are the key properties of [(1R)-3-hydroxy-6,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-4-yl] acetate?
[(1R)-3-hydroxy-6,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-4-yl] acetate has a molecular weight of 327.42 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-hydroxy-6,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-4-yl] acetate is sourced from PubChem (CID 138546442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).