(1R,2S,9R)-2-hydroxy-5-methyl-5-azatetracyclo[10.4.1.01,9.09,14]heptadecane-11,16-dione

C17H25NO3 — CID 170441944

IUPAC(1R,2S,9R)-2-hydroxy-5-methyl-5-azatetracyclo[10.4.1.01,9.09,14]heptadecane-11,16-dione
SMILESCN1CCC[C@@]23CC(=O)C4CC2CC(=O)[C@@]3(C4)[C@@H](O)CC1
InChIInChI=1S/C17H25NO3/c1-18-5-2-4-16-10-13(19)11-7-12(16)8-15(21)17(16,9-11)14(20)3-6-18/h11-12,14,20H,2-10H2,1H3/t11?,12?,14-,16+,17+/m0/s1
InChIKeyFRGVOPIVQLODFJ-DSEGXFNSSA-N
MW291.39 g/mol
LogP1.41
Rot. Bonds

About (1R,2S,9R)-2-hydroxy-5-methyl-5-azatetracyclo[10.4.1.01,9.09,14]heptadecane-11,16-dione

(1R,2S,9R)-2-hydroxy-5-methyl-5-azatetracyclo[10.4.1.01,9.09,14]heptadecane-11,16-dione (PubChem CID 170441944) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is (1R,2S,9R)-2-hydroxy-5-methyl-5-azatetracyclo[10.4.1.01,9.09,14]heptadecane-11,16-dione.

Molecular Properties

Compound Name(1R,2S,9R)-2-hydroxy-5-methyl-5-azatetracyclo[10.4.1.01,9.09,14]heptadecane-11,16-dione
PubChem CID170441944
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name(1R,2S,9R)-2-hydroxy-5-methyl-5-azatetracyclo[10.4.1.01,9.09,14]heptadecane-11,16-dione
SMILESCN1CCC[C@@]23CC(=O)C4CC2CC(=O)[C@@]3(C4)[C@@H](O)CC1
InChIInChI=1S/C17H25NO3/c1-18-5-2-4-16-10-13(19)11-7-12(16)8-15(21)17(16,9-11)14(20)3-6-18/h11-12,14,20H,2-10H2,1H3/t11?,12?,14-,16+,17+/m0/s1
InChIKeyFRGVOPIVQLODFJ-DSEGXFNSSA-N
XLogP1.41
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,9R)-2-hydroxy-5-methyl-5-azatetracyclo[10.4.1.01,9.09,14]heptadecane-11,16-dione?
The IUPAC name of (1R,2S,9R)-2-hydroxy-5-methyl-5-azatetracyclo[10.4.1.01,9.09,14]heptadecane-11,16-dione (CID 170441944) is (1R,2S,9R)-2-hydroxy-5-methyl-5-azatetracyclo[10.4.1.01,9.09,14]heptadecane-11,16-dione.
What is the SMILES notation for (1R,2S,9R)-2-hydroxy-5-methyl-5-azatetracyclo[10.4.1.01,9.09,14]heptadecane-11,16-dione?
The canonical SMILES for (1R,2S,9R)-2-hydroxy-5-methyl-5-azatetracyclo[10.4.1.01,9.09,14]heptadecane-11,16-dione is CN1CCC[C@@]23CC(=O)C4CC2CC(=O)[C@@]3(C4)[C@@H](O)CC1.
What is the InChIKey of (1R,2S,9R)-2-hydroxy-5-methyl-5-azatetracyclo[10.4.1.01,9.09,14]heptadecane-11,16-dione?
The InChIKey is FRGVOPIVQLODFJ-DSEGXFNSSA-N. The full InChI is InChI=1S/C17H25NO3/c1-18-5-2-4-16-10-13(19)11-7-12(16)8-15(21)17(16,9-11)14(20)3-6-18/h11-12,14,20H,2-10H2,1H3/t11?,12?,14-,16+,17+/m0/s1.
What are the key properties of (1R,2S,9R)-2-hydroxy-5-methyl-5-azatetracyclo[10.4.1.01,9.09,14]heptadecane-11,16-dione?
(1R,2S,9R)-2-hydroxy-5-methyl-5-azatetracyclo[10.4.1.01,9.09,14]heptadecane-11,16-dione has a molecular weight of 291.39 g/mol, XLogP of 1.41, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,9R)-2-hydroxy-5-methyl-5-azatetracyclo[10.4.1.01,9.09,14]heptadecane-11,16-dione is sourced from PubChem (CID 170441944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).