methyl (1R,9R,10R,12R,19S,20R)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate;dihydrochloride

C21H26Cl2N2O2 — CID 78358491

IUPACmethyl (1R,9R,10R,12R,19S,20R)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate;dihydrochloride
SMILESCOC(=O)[C@@H]1C[C@@]23C=CCN4CC[C@@]5(c6ccccc6N[C@]15[C@@H]2C)[C@@H]43.Cl.Cl
InChIInChI=1S/C21H24N2O2.2ClH/c1-13-19-8-5-10-23-11-9-20(18(19)23)14-6-3-4-7-16(14)22-21(13,20)15(12-19)17(24)25-2;;/h3-8,13,15,18,22H,9-12H2,1-2H3;2*1H/t13-,15+,18+,19+,20-,21-;;/m1../s1
InChIKeyAZCNDDPKXMVQEE-RVNMPQILSA-N
MW409.36 g/mol
LogP3.41
Rot. Bonds1

About methyl (1R,9R,10R,12R,19S,20R)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate;dihydrochloride

methyl (1R,9R,10R,12R,19S,20R)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate;dihydrochloride (PubChem CID 78358491) has the molecular formula C21H26Cl2N2O2 and a molecular weight of 409.36 g/mol. Its IUPAC name is methyl (1R,9R,10R,12R,19S,20R)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate;dihydrochloride.

Molecular Properties

Compound Namemethyl (1R,9R,10R,12R,19S,20R)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate;dihydrochloride
PubChem CID78358491
Molecular FormulaC21H26Cl2N2O2
Molecular Weight409.36 g/mol
Exact Mass408.14
IUPAC Namemethyl (1R,9R,10R,12R,19S,20R)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate;dihydrochloride
SMILESCOC(=O)[C@@H]1C[C@@]23C=CCN4CC[C@@]5(c6ccccc6N[C@]15[C@@H]2C)[C@@H]43.Cl.Cl
InChIInChI=1S/C21H24N2O2.2ClH/c1-13-19-8-5-10-23-11-9-20(18(19)23)14-6-3-4-7-16(14)22-21(13,20)15(12-19)17(24)25-2;;/h3-8,13,15,18,22H,9-12H2,1-2H3;2*1H/t13-,15+,18+,19+,20-,21-;;/m1../s1
InChIKeyAZCNDDPKXMVQEE-RVNMPQILSA-N
XLogP3.41
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1R,9R,10R,12R,19S,20R)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,9R,10R,12R,19S,20R)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate;dihydrochloride?
The IUPAC name of methyl (1R,9R,10R,12R,19S,20R)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate;dihydrochloride (CID 78358491) is methyl (1R,9R,10R,12R,19S,20R)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate;dihydrochloride.
What is the SMILES notation for methyl (1R,9R,10R,12R,19S,20R)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate;dihydrochloride?
The canonical SMILES for methyl (1R,9R,10R,12R,19S,20R)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate;dihydrochloride is COC(=O)[C@@H]1C[C@@]23C=CCN4CC[C@@]5(c6ccccc6N[C@]15[C@@H]2C)[C@@H]43.Cl.Cl.
What is the InChIKey of methyl (1R,9R,10R,12R,19S,20R)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate;dihydrochloride?
The InChIKey is AZCNDDPKXMVQEE-RVNMPQILSA-N. The full InChI is InChI=1S/C21H24N2O2.2ClH/c1-13-19-8-5-10-23-11-9-20(18(19)23)14-6-3-4-7-16(14)22-21(13,20)15(12-19)17(24)25-2;;/h3-8,13,15,18,22H,9-12H2,1-2H3;2*1H/t13-,15+,18+,19+,20-,21-;;/m1../s1.
What are the key properties of methyl (1R,9R,10R,12R,19S,20R)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate;dihydrochloride?
methyl (1R,9R,10R,12R,19S,20R)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate;dihydrochloride has a molecular weight of 409.36 g/mol, XLogP of 3.41, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,9R,10R,12R,19S,20R)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate;dihydrochloride is sourced from PubChem (CID 78358491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).