methoxymethyl 3-methyl-11,12,14,15,16,17,20,21-octahydro-1H-yohimban-19-carboxylate

C23H28N2O3 — CID 59994462

IUPACmethoxymethyl 3-methyl-11,12,14,15,16,17,20,21-octahydro-1H-yohimban-19-carboxylate
SMILESCOCOC(=O)C1=CCCC2CN3CCc4c(n(C)c5ccccc45)C3CC12
InChIInChI=1S/C23H28N2O3/c1-24-20-9-4-3-7-16(20)17-10-11-25-13-15-6-5-8-18(23(26)28-14-27-2)19(15)12-21(25)22(17)24/h3-4,7-9,15,19,21H,5-6,10-14H2,1-2H3
InChIKeyHITMODIICDHNCC-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.58
Rot. Bonds3

About methoxymethyl 3-methyl-11,12,14,15,16,17,20,21-octahydro-1H-yohimban-19-carboxylate

methoxymethyl 3-methyl-11,12,14,15,16,17,20,21-octahydro-1H-yohimban-19-carboxylate (PubChem CID 59994462) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is methoxymethyl 3-methyl-11,12,14,15,16,17,20,21-octahydro-1H-yohimban-19-carboxylate.

Molecular Properties

Compound Namemethoxymethyl 3-methyl-11,12,14,15,16,17,20,21-octahydro-1H-yohimban-19-carboxylate
PubChem CID59994462
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Namemethoxymethyl 3-methyl-11,12,14,15,16,17,20,21-octahydro-1H-yohimban-19-carboxylate
SMILESCOCOC(=O)C1=CCCC2CN3CCc4c(n(C)c5ccccc45)C3CC12
InChIInChI=1S/C23H28N2O3/c1-24-20-9-4-3-7-16(20)17-10-11-25-13-15-6-5-8-18(23(26)28-14-27-2)19(15)12-21(25)22(17)24/h3-4,7-9,15,19,21H,5-6,10-14H2,1-2H3
InChIKeyHITMODIICDHNCC-UHFFFAOYSA-N
XLogP3.58
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methoxymethyl 3-methyl-11,12,14,15,16,17,20,21-octahydro-1H-yohimban-19-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methoxymethyl 3-methyl-11,12,14,15,16,17,20,21-octahydro-1H-yohimban-19-carboxylate?
The IUPAC name of methoxymethyl 3-methyl-11,12,14,15,16,17,20,21-octahydro-1H-yohimban-19-carboxylate (CID 59994462) is methoxymethyl 3-methyl-11,12,14,15,16,17,20,21-octahydro-1H-yohimban-19-carboxylate.
What is the SMILES notation for methoxymethyl 3-methyl-11,12,14,15,16,17,20,21-octahydro-1H-yohimban-19-carboxylate?
The canonical SMILES for methoxymethyl 3-methyl-11,12,14,15,16,17,20,21-octahydro-1H-yohimban-19-carboxylate is COCOC(=O)C1=CCCC2CN3CCc4c(n(C)c5ccccc45)C3CC12.
What is the InChIKey of methoxymethyl 3-methyl-11,12,14,15,16,17,20,21-octahydro-1H-yohimban-19-carboxylate?
The InChIKey is HITMODIICDHNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-24-20-9-4-3-7-16(20)17-10-11-25-13-15-6-5-8-18(23(26)28-14-27-2)19(15)12-21(25)22(17)24/h3-4,7-9,15,19,21H,5-6,10-14H2,1-2H3.
What are the key properties of methoxymethyl 3-methyl-11,12,14,15,16,17,20,21-octahydro-1H-yohimban-19-carboxylate?
methoxymethyl 3-methyl-11,12,14,15,16,17,20,21-octahydro-1H-yohimban-19-carboxylate has a molecular weight of 380.49 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methoxymethyl 3-methyl-11,12,14,15,16,17,20,21-octahydro-1H-yohimban-19-carboxylate is sourced from PubChem (CID 59994462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).