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Samidorphan

C21H26N2O4 — CID 11624889

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Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC17-(cyclopropylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
SMILESNC(=O)c1ccc2c(c1O)C13CCN(CC4CC4)C(C2)C1(O)CCC(=O)C3
InChIInChI=1S/C21H26N2O4/c22-19(26)15-4-3-13-9-16-21(27)6-5-14(24)10-20(21,17(13)18(15)25)7-8-23(16)11-12-1-2-12/h3-4,12,16,25,27H,1-2,5-11H2,(H2,22,26)
InChIKeyRYIDHLJADOKWFM-UHFFFAOYSA-N
MW370.45 g/mol
LogP1.25
Rot. Bonds3

About Samidorphan

Samidorphan (PubChem CID 11624889) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is 17-(cyclopropylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide.

Molecular Properties

Compound NameSamidorphan
PubChem CID11624889
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name17-(cyclopropylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
SMILESNC(=O)c1ccc2c(c1O)C13CCN(CC4CC4)C(C2)C1(O)CCC(=O)C3
InChIInChI=1S/C21H26N2O4/c22-19(26)15-4-3-13-9-16-21(27)6-5-14(24)10-20(21,17(13)18(15)25)7-8-23(16)11-12-1-2-12/h3-4,12,16,25,27H,1-2,5-11H2,(H2,22,26)
InChIKeyRYIDHLJADOKWFM-UHFFFAOYSA-N
XLogP1.25
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Samidorphan
CID 11667832
3-Desoxy-3-carboxamidonaltrexone
CID 10021946
4,14-dihydroxy-6-keto-N-methylmorphinan
CID 13145936
(1R,9R,10S,13R)-17-(cyclobutylmethyl)-3,10,13-trihydroxy-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-triene-4-carboxamide
CID 44592015
(1R,9R,10S,13S)-17-(cyclobutylmethyl)-3,10,13-trihydroxy-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-triene-4-carboxamide
CID 44592053
(1S,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-triene-4-carboxamide
CID 44592086
Samidorphan L-Malate
CID 53362094
Samidorphan HCl
CID 44592018
(1S,9R,10R)-3-hydroxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-triene-4-carboxamide
CID 44592088
(1S,9R,10S)-17-(cyclobutylmethyl)-3,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 56847097

Frequently Asked Questions

What is the IUPAC name of Samidorphan?
The IUPAC name of Samidorphan (CID 11624889) is 17-(cyclopropylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide.
What is the SMILES notation for Samidorphan?
The canonical SMILES for Samidorphan is NC(=O)c1ccc2c(c1O)C13CCN(CC4CC4)C(C2)C1(O)CCC(=O)C3.
What is the InChIKey of Samidorphan?
The InChIKey is RYIDHLJADOKWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c22-19(26)15-4-3-13-9-16-21(27)6-5-14(24)10-20(21,17(13)18(15)25)7-8-23(16)11-12-1-2-12/h3-4,12,16,25,27H,1-2,5-11H2,(H2,22,26).
What are the key properties of Samidorphan?
Samidorphan has a molecular weight of 370.45 g/mol, XLogP of 1.25, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Samidorphan is sourced from PubChem (CID 11624889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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