(12R)-12-ethyl-12-methyl-N-(3-morpholin-4-ium-4-ylpropyl)-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

C22H35N4O2S2+ — CID 2032519

IUPAC(12R)-12-ethyl-12-methyl-N-(3-morpholin-4-ium-4-ylpropyl)-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
SMILESCC[C@]1(C)Cc2c(sc3nc(SC(C)C)nc(NCCC[NH+]4CCOCC4)c23)CO1
InChIInChI=1S/C22H34N4O2S2/c1-5-22(4)13-16-17(14-28-22)30-20-18(16)19(24-21(25-20)29-15(2)3)23-7-6-8-26-9-11-27-12-10-26/h15H,5-14H2,1-4H3,(H,23,24,25)/p+1/t22-/m1/s1
InChIKeyHLQNDXWCYGOHLH-JOCHJYFZSA-O
MW451.68 g/mol
LogP3.15
Rot. Bonds8

About (12R)-12-ethyl-12-methyl-N-(3-morpholin-4-ium-4-ylpropyl)-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

(12R)-12-ethyl-12-methyl-N-(3-morpholin-4-ium-4-ylpropyl)-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (PubChem CID 2032519) has the molecular formula C22H35N4O2S2+ and a molecular weight of 451.68 g/mol. Its IUPAC name is (12R)-12-ethyl-12-methyl-N-(3-morpholin-4-ium-4-ylpropyl)-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine.

Molecular Properties

Compound Name(12R)-12-ethyl-12-methyl-N-(3-morpholin-4-ium-4-ylpropyl)-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
PubChem CID2032519
Molecular FormulaC22H35N4O2S2+
Molecular Weight451.68 g/mol
Exact Mass451.22
IUPAC Name(12R)-12-ethyl-12-methyl-N-(3-morpholin-4-ium-4-ylpropyl)-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
SMILESCC[C@]1(C)Cc2c(sc3nc(SC(C)C)nc(NCCC[NH+]4CCOCC4)c23)CO1
InChIInChI=1S/C22H34N4O2S2/c1-5-22(4)13-16-17(14-28-22)30-20-18(16)19(24-21(25-20)29-15(2)3)23-7-6-8-26-9-11-27-12-10-26/h15H,5-14H2,1-4H3,(H,23,24,25)/p+1/t22-/m1/s1
InChIKeyHLQNDXWCYGOHLH-JOCHJYFZSA-O
XLogP3.15
TPSA60.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.68
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (12R)-12-ethyl-12-methyl-N-(3-morpholin-4-ium-4-ylpropyl)-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine with MolForge

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Launch Full Analysis

Related Compounds

2-[[(12S)-12-ethyl-12-methyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]ethanol
CID 2038001
(12R)-12-ethyl-12-methyl-N-(3-morpholin-4-ylpropyl)-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 2032520
(12-ethyl-12-methyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)hydrazine
CID 3657013
(12R)-N-(2,2-dimethoxyethyl)-12-ethyl-12-methyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 2015316
3-[(12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]propan-1-ol
CID 3559968
N-(5-butylsulfanyl-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-N',N'-dimethylpropane-1,3-diamine
CID 4241713
(12S)-12-ethyl-12-methyl-5-(2-morpholin-4-ium-4-ylethylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 7632592
3-[[(12R)-5-butylsulfanyl-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]propyl-dimethylazanium
CID 7530347
3-[[(12R)-12-ethyl-5-ethylsulfanyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]propyl-dimethylazanium
CID 7524278
N',N'-diethyl-N-(12-ethyl-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)propane-1,3-diamine
CID 4561940
2-[[(12S)-12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]ethyl-dimethylazanium
CID 2011240
N',N'-diethyl-N-(12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)ethane-1,2-diamine
CID 4540037

Frequently Asked Questions

What is the IUPAC name of (12R)-12-ethyl-12-methyl-N-(3-morpholin-4-ium-4-ylpropyl)-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The IUPAC name of (12R)-12-ethyl-12-methyl-N-(3-morpholin-4-ium-4-ylpropyl)-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (CID 2032519) is (12R)-12-ethyl-12-methyl-N-(3-morpholin-4-ium-4-ylpropyl)-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine.
What is the SMILES notation for (12R)-12-ethyl-12-methyl-N-(3-morpholin-4-ium-4-ylpropyl)-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The canonical SMILES for (12R)-12-ethyl-12-methyl-N-(3-morpholin-4-ium-4-ylpropyl)-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine is CC[C@]1(C)Cc2c(sc3nc(SC(C)C)nc(NCCC[NH+]4CCOCC4)c23)CO1.
What is the InChIKey of (12R)-12-ethyl-12-methyl-N-(3-morpholin-4-ium-4-ylpropyl)-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The InChIKey is HLQNDXWCYGOHLH-JOCHJYFZSA-O. The full InChI is InChI=1S/C22H34N4O2S2/c1-5-22(4)13-16-17(14-28-22)30-20-18(16)19(24-21(25-20)29-15(2)3)23-7-6-8-26-9-11-27-12-10-26/h15H,5-14H2,1-4H3,(H,23,24,25)/p+1/t22-/m1/s1.
What are the key properties of (12R)-12-ethyl-12-methyl-N-(3-morpholin-4-ium-4-ylpropyl)-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
(12R)-12-ethyl-12-methyl-N-(3-morpholin-4-ium-4-ylpropyl)-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine has a molecular weight of 451.68 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-12-ethyl-12-methyl-N-(3-morpholin-4-ium-4-ylpropyl)-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine is sourced from PubChem (CID 2032519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).