(9,11-diethyl-3,5-dihydroxy-4-azatetracyclo[5.5.1.02,6.08,12]trideca-2,5-dien-4-yl) methanesulfonate

C17H25NO5S — CID 54503537

IUPAC(9,11-diethyl-3,5-dihydroxy-4-azatetracyclo[5.5.1.02,6.08,12]trideca-2,5-dien-4-yl) methanesulfonate
SMILESCCC1CC(CC)C2C3CC(c4c3c(O)n(OS(C)(=O)=O)c4O)C12
InChIInChI=1S/C17H25NO5S/c1-4-8-6-9(5-2)13-11-7-10(12(8)13)14-15(11)17(20)18(16(14)19)23-24(3,21)22/h8-13,19-20H,4-7H2,1-3H3
InChIKeyYECOSTQKVUOZGR-UHFFFAOYSA-N
MW355.46 g/mol
LogP2.56
Rot. Bonds4

About (9,11-diethyl-3,5-dihydroxy-4-azatetracyclo[5.5.1.02,6.08,12]trideca-2,5-dien-4-yl) methanesulfonate

(9,11-diethyl-3,5-dihydroxy-4-azatetracyclo[5.5.1.02,6.08,12]trideca-2,5-dien-4-yl) methanesulfonate (PubChem CID 54503537) has the molecular formula C17H25NO5S and a molecular weight of 355.46 g/mol. Its IUPAC name is (9,11-diethyl-3,5-dihydroxy-4-azatetracyclo[5.5.1.02,6.08,12]trideca-2,5-dien-4-yl) methanesulfonate.

Molecular Properties

Compound Name(9,11-diethyl-3,5-dihydroxy-4-azatetracyclo[5.5.1.02,6.08,12]trideca-2,5-dien-4-yl) methanesulfonate
PubChem CID54503537
Molecular FormulaC17H25NO5S
Molecular Weight355.46 g/mol
Exact Mass355.15
IUPAC Name(9,11-diethyl-3,5-dihydroxy-4-azatetracyclo[5.5.1.02,6.08,12]trideca-2,5-dien-4-yl) methanesulfonate
SMILESCCC1CC(CC)C2C3CC(c4c3c(O)n(OS(C)(=O)=O)c4O)C12
InChIInChI=1S/C17H25NO5S/c1-4-8-6-9(5-2)13-11-7-10(12(8)13)14-15(11)17(20)18(16(14)19)23-24(3,21)22/h8-13,19-20H,4-7H2,1-3H3
InChIKeyYECOSTQKVUOZGR-UHFFFAOYSA-N
XLogP2.56
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (9,11-diethyl-3,5-dihydroxy-4-azatetracyclo[5.5.1.02,6.08,12]trideca-2,5-dien-4-yl) methanesulfonate with MolForge

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

Launch Full Analysis

Related Compounds

(10,12-Dihydroxy-4,5-dimethyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-9,12-dien-11-yl) trifluoromethanesulfonate
CID 53666031
(4,6-diethyl-1,3-dihydroxy-5,6-dihydro-4H-cyclopenta[c]pyrrol-2-yl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl sulfite
CID 53681508
(3,5-Dihydroxy-8,9-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl sulfite
CID 53857034
(9,11-Diethyl-3,5-dihydroxy-4-azatetracyclo[5.5.1.02,6.08,12]trideca-2,5-dien-4-yl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl sulfite
CID 53909372
(10,12-Dihydroxy-4,5-dimethyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-9,12-dien-11-yl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl sulfite
CID 53933466
(4,6-diethyl-1,3-dihydroxy-5,6-dihydro-4H-cyclopenta[c]pyrrol-2-yl) trifluoromethanesulfonate
CID 54035957
(9,11-Diethyl-3,5-dihydroxy-4-azatetracyclo[5.5.1.02,6.08,12]trideca-2,5-dien-4-yl) trifluoromethanesulfonate
CID 54345976
(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate
CID 90748392
(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) 3-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 91251514
(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) trifluoromethanesulfonate
CID 91559939
(3,5-Dihydroxy-8,9-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 91561359
(10,12-Dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl) 1,1,2,2-tetrafluorobut-3-ene-1-sulfonate
CID 123504529

Frequently Asked Questions

What is the IUPAC name of (9,11-diethyl-3,5-dihydroxy-4-azatetracyclo[5.5.1.02,6.08,12]trideca-2,5-dien-4-yl) methanesulfonate?
The IUPAC name of (9,11-diethyl-3,5-dihydroxy-4-azatetracyclo[5.5.1.02,6.08,12]trideca-2,5-dien-4-yl) methanesulfonate (CID 54503537) is (9,11-diethyl-3,5-dihydroxy-4-azatetracyclo[5.5.1.02,6.08,12]trideca-2,5-dien-4-yl) methanesulfonate.
What is the SMILES notation for (9,11-diethyl-3,5-dihydroxy-4-azatetracyclo[5.5.1.02,6.08,12]trideca-2,5-dien-4-yl) methanesulfonate?
The canonical SMILES for (9,11-diethyl-3,5-dihydroxy-4-azatetracyclo[5.5.1.02,6.08,12]trideca-2,5-dien-4-yl) methanesulfonate is CCC1CC(CC)C2C3CC(c4c3c(O)n(OS(C)(=O)=O)c4O)C12.
What is the InChIKey of (9,11-diethyl-3,5-dihydroxy-4-azatetracyclo[5.5.1.02,6.08,12]trideca-2,5-dien-4-yl) methanesulfonate?
The InChIKey is YECOSTQKVUOZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5S/c1-4-8-6-9(5-2)13-11-7-10(12(8)13)14-15(11)17(20)18(16(14)19)23-24(3,21)22/h8-13,19-20H,4-7H2,1-3H3.
What are the key properties of (9,11-diethyl-3,5-dihydroxy-4-azatetracyclo[5.5.1.02,6.08,12]trideca-2,5-dien-4-yl) methanesulfonate?
(9,11-diethyl-3,5-dihydroxy-4-azatetracyclo[5.5.1.02,6.08,12]trideca-2,5-dien-4-yl) methanesulfonate has a molecular weight of 355.46 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9,11-diethyl-3,5-dihydroxy-4-azatetracyclo[5.5.1.02,6.08,12]trideca-2,5-dien-4-yl) methanesulfonate is sourced from PubChem (CID 54503537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).