12-cyclohexyloxy-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene;methanesulfonic acid

C21H30N2O4S — CID 44656576

IUPAC12-cyclohexyloxy-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene;methanesulfonic acid
SMILESCS(=O)(=O)O.c1cc2c(cc1OC1CCCCC1)c1c3n2CCNC3CCC1
InChIInChI=1S/C20H26N2O.CH4O3S/c1-2-5-14(6-3-1)23-15-9-10-19-17(13-15)16-7-4-8-18-20(16)22(19)12-11-21-18;1-5(2,3)4/h9-10,13-14,18,21H,1-8,11-12H2;1H3,(H,2,3,4)
InChIKeyFRWOOVSRUBZGJF-UHFFFAOYSA-N
MW406.55 g/mol
LogP3.84
Rot. Bonds2

About 12-cyclohexyloxy-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene;methanesulfonic acid

12-cyclohexyloxy-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene;methanesulfonic acid (PubChem CID 44656576) has the molecular formula C21H30N2O4S and a molecular weight of 406.55 g/mol. Its IUPAC name is 12-cyclohexyloxy-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene;methanesulfonic acid.

Molecular Properties

Compound Name12-cyclohexyloxy-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene;methanesulfonic acid
PubChem CID44656576
Molecular FormulaC21H30N2O4S
Molecular Weight406.55 g/mol
Exact Mass406.19
IUPAC Name12-cyclohexyloxy-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene;methanesulfonic acid
SMILESCS(=O)(=O)O.c1cc2c(cc1OC1CCCCC1)c1c3n2CCNC3CCC1
InChIInChI=1S/C20H26N2O.CH4O3S/c1-2-5-14(6-3-1)23-15-9-10-19-17(13-15)16-7-4-8-18-20(16)22(19)12-11-21-18;1-5(2,3)4/h9-10,13-14,18,21H,1-8,11-12H2;1H3,(H,2,3,4)
InChIKeyFRWOOVSRUBZGJF-UHFFFAOYSA-N
XLogP3.84
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-cyclohexyloxy-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene;methanesulfonic acid?
The IUPAC name of 12-cyclohexyloxy-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene;methanesulfonic acid (CID 44656576) is 12-cyclohexyloxy-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene;methanesulfonic acid.
What is the SMILES notation for 12-cyclohexyloxy-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene;methanesulfonic acid?
The canonical SMILES for 12-cyclohexyloxy-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene;methanesulfonic acid is CS(=O)(=O)O.c1cc2c(cc1OC1CCCCC1)c1c3n2CCNC3CCC1.
What is the InChIKey of 12-cyclohexyloxy-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene;methanesulfonic acid?
The InChIKey is FRWOOVSRUBZGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O.CH4O3S/c1-2-5-14(6-3-1)23-15-9-10-19-17(13-15)16-7-4-8-18-20(16)22(19)12-11-21-18;1-5(2,3)4/h9-10,13-14,18,21H,1-8,11-12H2;1H3,(H,2,3,4).
What are the key properties of 12-cyclohexyloxy-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene;methanesulfonic acid?
12-cyclohexyloxy-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene;methanesulfonic acid has a molecular weight of 406.55 g/mol, XLogP of 3.84, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-cyclohexyloxy-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene;methanesulfonic acid is sourced from PubChem (CID 44656576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).