13-(morpholin-4-ium-4-ylmethyl)-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one

C17H20N3O2S2+ — CID 7155231

IUPAC13-(morpholin-4-ium-4-ylmethyl)-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one
SMILESO=c1c2c3c(sc2nc2sc(C[NH+]4CCOCC4)cn12)CCCC3
InChIInChI=1S/C17H19N3O2S2/c21-16-14-12-3-1-2-4-13(12)24-15(14)18-17-20(16)10-11(23-17)9-19-5-7-22-8-6-19/h10H,1-9H2/p+1
InChIKeyCVEXCQRTGUXYCE-UHFFFAOYSA-O
MW362.50 g/mol
LogP1.26
Rot. Bonds2

About 13-(morpholin-4-ium-4-ylmethyl)-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one

13-(morpholin-4-ium-4-ylmethyl)-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one (PubChem CID 7155231) has the molecular formula C17H20N3O2S2+ and a molecular weight of 362.50 g/mol. Its IUPAC name is 13-(morpholin-4-ium-4-ylmethyl)-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one.

Molecular Properties

Compound Name13-(morpholin-4-ium-4-ylmethyl)-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one
PubChem CID7155231
Molecular FormulaC17H20N3O2S2+
Molecular Weight362.50 g/mol
Exact Mass362.10
IUPAC Name13-(morpholin-4-ium-4-ylmethyl)-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one
SMILESO=c1c2c3c(sc2nc2sc(C[NH+]4CCOCC4)cn12)CCCC3
InChIInChI=1S/C17H19N3O2S2/c21-16-14-12-3-1-2-4-13(12)24-15(14)18-17-20(16)10-11(23-17)9-19-5-7-22-8-6-19/h10H,1-9H2/p+1
InChIKeyCVEXCQRTGUXYCE-UHFFFAOYSA-O
XLogP1.26
TPSA48.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 13-(morpholin-4-ium-4-ylmethyl)-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one with MolForge

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Related Compounds

4-[(12-pyrrolidin-1-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)methyl]morpholin-4-ium
CID 2686201
N-cyclopropyl-2-(morpholin-4-ium-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2442359
4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium
CID 2461174
4-[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperazin-2-one
CID 2671971
ethyl 2-[[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl]sulfanyl]acetate
CID 9283057
(2R,6R)-2,6-dimethyl-4-[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]morpholine
CID 9211284
N-(2-morpholin-4-ium-4-ylethyl)-10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9282515
N-(4-methoxyphenyl)-2-(morpholin-4-ium-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2460468
4-methyl-7-[[2-(morpholin-4-ium-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]chromen-2-one
CID 2686659
2-[(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)sulfanyl]-N-(2-morpholin-4-ium-4-ylethyl)acetamide
CID 6980383
3-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4179731
1-[3-[[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]phenyl]ethanone
CID 9281487

Frequently Asked Questions

What is the IUPAC name of 13-(morpholin-4-ium-4-ylmethyl)-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one?
The IUPAC name of 13-(morpholin-4-ium-4-ylmethyl)-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one (CID 7155231) is 13-(morpholin-4-ium-4-ylmethyl)-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one.
What is the SMILES notation for 13-(morpholin-4-ium-4-ylmethyl)-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one?
The canonical SMILES for 13-(morpholin-4-ium-4-ylmethyl)-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one is O=c1c2c3c(sc2nc2sc(C[NH+]4CCOCC4)cn12)CCCC3.
What is the InChIKey of 13-(morpholin-4-ium-4-ylmethyl)-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one?
The InChIKey is CVEXCQRTGUXYCE-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H19N3O2S2/c21-16-14-12-3-1-2-4-13(12)24-15(14)18-17-20(16)10-11(23-17)9-19-5-7-22-8-6-19/h10H,1-9H2/p+1.
What are the key properties of 13-(morpholin-4-ium-4-ylmethyl)-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one?
13-(morpholin-4-ium-4-ylmethyl)-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one has a molecular weight of 362.50 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(morpholin-4-ium-4-ylmethyl)-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one is sourced from PubChem (CID 7155231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).