15-methyl-8-morpholin-4-yl-11-thia-14,16-diaza-9-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one

C18H21N4O2S+ — CID 135574860

IUPAC15-methyl-8-morpholin-4-yl-11-thia-14,16-diaza-9-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one
SMILESCc1nc2c(sc3[nH+]c(N4CCOCC4)c4c(c32)CCCC4)c(=O)[nH]1
InChIInChI=1S/C18H20N4O2S/c1-10-19-14-13-11-4-2-3-5-12(11)16(22-6-8-24-9-7-22)21-18(13)25-15(14)17(23)20-10/h2-9H2,1H3,(H,19,20,23)/p+1
InChIKeyBTENNEYZZLSSNE-UHFFFAOYSA-O
MW357.46 g/mol
LogP1.98
Rot. Bonds1

About 15-methyl-8-morpholin-4-yl-11-thia-14,16-diaza-9-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one

15-methyl-8-morpholin-4-yl-11-thia-14,16-diaza-9-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one (PubChem CID 135574860) has the molecular formula C18H21N4O2S+ and a molecular weight of 357.46 g/mol. Its IUPAC name is 15-methyl-8-morpholin-4-yl-11-thia-14,16-diaza-9-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one.

Molecular Properties

Compound Name15-methyl-8-morpholin-4-yl-11-thia-14,16-diaza-9-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one
PubChem CID135574860
Molecular FormulaC18H21N4O2S+
Molecular Weight357.46 g/mol
Exact Mass357.14
IUPAC Name15-methyl-8-morpholin-4-yl-11-thia-14,16-diaza-9-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one
SMILESCc1nc2c(sc3[nH+]c(N4CCOCC4)c4c(c32)CCCC4)c(=O)[nH]1
InChIInChI=1S/C18H20N4O2S/c1-10-19-14-13-11-4-2-3-5-12(11)16(22-6-8-24-9-7-22)21-18(13)25-15(14)17(23)20-10/h2-9H2,1H3,(H,19,20,23)/p+1
InChIKeyBTENNEYZZLSSNE-UHFFFAOYSA-O
XLogP1.98
TPSA72.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 15-methyl-8-morpholin-4-yl-11-thia-14,16-diaza-9-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one with MolForge

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Related Compounds

4-(13-piperidin-1-yl-11-thia-14,15,16-triaza-9-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-yl)morpholine
CID 6980978
4,4,15-trimethyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one
CID 135402533
(4S)-4-ethyl-4-methyl-8-morpholin-4-yl-5-oxa-11-thia-14,16-diaza-9-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one
CID 135831161
4-(15-methyl-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)morpholine
CID 166597405
4-(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-14-ium-13-yl)morpholine
CID 6984460
9-(4-chlorophenyl)-13-methyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
CID 135422446
4-(12-piperazin-4-ium-1-yl-10-thia-8,15-diaza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11,13,15-hexaen-7-yl)morpholine
CID 7177515
4,4-dimethyl-8-morpholin-4-yl-5-oxa-11-thia-14,16-diaza-9-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine
CID 7358493
2-methyl-4-morpholin-4-yl-1H-pyrimidin-6-one
CID 135592113
2,7-dimethyl-6-morpholin-4-yl-3H-pyrido[3,4-d]pyrimidin-7-ium-4-one
CID 165178713
4-(15-chloro-13-piperidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine
CID 159672314
2-methyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 135975246

Frequently Asked Questions

What is the IUPAC name of 15-methyl-8-morpholin-4-yl-11-thia-14,16-diaza-9-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one?
The IUPAC name of 15-methyl-8-morpholin-4-yl-11-thia-14,16-diaza-9-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one (CID 135574860) is 15-methyl-8-morpholin-4-yl-11-thia-14,16-diaza-9-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one.
What is the SMILES notation for 15-methyl-8-morpholin-4-yl-11-thia-14,16-diaza-9-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one?
The canonical SMILES for 15-methyl-8-morpholin-4-yl-11-thia-14,16-diaza-9-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one is Cc1nc2c(sc3[nH+]c(N4CCOCC4)c4c(c32)CCCC4)c(=O)[nH]1.
What is the InChIKey of 15-methyl-8-morpholin-4-yl-11-thia-14,16-diaza-9-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one?
The InChIKey is BTENNEYZZLSSNE-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20N4O2S/c1-10-19-14-13-11-4-2-3-5-12(11)16(22-6-8-24-9-7-22)21-18(13)25-15(14)17(23)20-10/h2-9H2,1H3,(H,19,20,23)/p+1.
What are the key properties of 15-methyl-8-morpholin-4-yl-11-thia-14,16-diaza-9-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one?
15-methyl-8-morpholin-4-yl-11-thia-14,16-diaza-9-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one has a molecular weight of 357.46 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-methyl-8-morpholin-4-yl-11-thia-14,16-diaza-9-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one is sourced from PubChem (CID 135574860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).