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Methylnaltrexone

C21H26NO4+ — CID 5361918

💊View drug profile → methylnaltrexone

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

IUPAC(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
SMILESC[N+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
InChIInChI=1S/C21H25NO4/c1-22(11-12-2-3-12)9-8-20-17-13-4-5-14(23)18(17)26-19(20)15(24)6-7-21(20,25)16(22)10-13/h4-5,12,16,19,25H,2-3,6-11H2,1H3/p+1/t16-,19+,20+,21-,22?/m1/s1
InChIKeyJVLBPIPGETUEET-GAAHOAFPSA-O
MW356.44 g/mol
LogP1.67
Rot. Bonds2

About Methylnaltrexone

Methylnaltrexone (PubChem CID 5361918) has the molecular formula C21H26NO4+ and a molecular weight of 356.44 g/mol. Its IUPAC name is (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one.

Molecular Properties

Compound NameMethylnaltrexone
PubChem CID5361918
Molecular FormulaC21H26NO4+
Molecular Weight356.44 g/mol
Exact Mass356.19
IUPAC Name(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
SMILESC[N+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
InChIInChI=1S/C21H25NO4/c1-22(11-12-2-3-12)9-8-20-17-13-4-5-14(23)18(17)26-19(20)15(24)6-7-21(20,25)16(22)10-13/h4-5,12,16,19,25H,2-3,6-11H2,1H3/p+1/t16-,19+,20+,21-,22?/m1/s1
InChIKeyJVLBPIPGETUEET-GAAHOAFPSA-O
XLogP1.67
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Naloxone
CID 5284596
Etorphine
CID 644209
Hydromorphone
CID 5284570
Nalmefene
CID 5284594
Oxymorphone
CID 5284604
Naltrexone
CID 5360515
Buprenorphine
CID 644073
Hydrocodone
CID 5284569
Oxycodone
CID 5284603
Nalbuphine
CID 5311304
Dihydromorphine
CID 5359421
Morphinone
CID 5459823

Frequently Asked Questions

What is the IUPAC name of Methylnaltrexone?
The IUPAC name of Methylnaltrexone (CID 5361918) is (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one.
What is the SMILES notation for Methylnaltrexone?
The canonical SMILES for Methylnaltrexone is C[N+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.
What is the InChIKey of Methylnaltrexone?
The InChIKey is JVLBPIPGETUEET-GAAHOAFPSA-O. The full InChI is InChI=1S/C21H25NO4/c1-22(11-12-2-3-12)9-8-20-17-13-4-5-14(23)18(17)26-19(20)15(24)6-7-21(20,25)16(22)10-13/h4-5,12,16,19,25H,2-3,6-11H2,1H3/p+1/t16-,19+,20+,21-,22?/m1/s1.
What are the key properties of Methylnaltrexone?
Methylnaltrexone has a molecular weight of 356.44 g/mol, XLogP of 1.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Methylnaltrexone is sourced from PubChem (CID 5361918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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