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

C21H27N6OS+ — CID 6980978

IUPAC4-(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
SMILESC1CCN(c2nnnc3c2sc2[nH+]c(N4CCOCC4)c4c(c23)CCCC4)CC1
InChIInChI=1S/C21H26N6OS/c1-4-8-26(9-5-1)20-18-17(23-25-24-20)16-14-6-2-3-7-15(14)19(22-21(16)29-18)27-10-12-28-13-11-27/h1-13H2/p+1
InChIKeyPUUATSLWMUDTNF-UHFFFAOYSA-O
MW411.56 g/mol
LogP2.76
Rot. Bonds2

About 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

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 (PubChem CID 6980978) has the molecular formula C21H27N6OS+ and a molecular weight of 411.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID6980978
Molecular FormulaC21H27N6OS+
Molecular Weight411.56 g/mol
Exact Mass411.20
IUPAC Name4-(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
SMILESC1CCN(c2nnnc3c2sc2[nH+]c(N4CCOCC4)c4c(c23)CCCC4)CC1
InChIInChI=1S/C21H26N6OS/c1-4-8-26(9-5-1)20-18-17(23-25-24-20)16-14-6-2-3-7-15(14)19(22-21(16)29-18)27-10-12-28-13-11-27/h1-13H2/p+1
InChIKeyPUUATSLWMUDTNF-UHFFFAOYSA-O
XLogP2.76
TPSA68.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.56
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

4-(13-pyrrolidin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-yl)morpholine
CID 3657822
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
4-(13-ethyl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12,14,16-hexaen-8-yl)morpholine
CID 159232559
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
8,13-di(piperazin-1-yl)-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene
CID 134201370
N'-(8-morpholin-4-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)ethane-1,2-diamine
CID 135300066
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
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-(11-thia-9,14,15,16,17,19-hexazapentacyclo[10.7.0.02,10.03,7.013,17]nonadeca-1(12),2(10),3(7),8,13,15,18-heptaen-8-yl)morpholine
CID 3332276
8-morpholin-4-yl-N-(2-phenylethyl)-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine
CID 1262038
8-morpholin-4-yl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine
CID 134201429
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1CCN(c2nnnc3c2sc2[nH+]c(N4CCOCC4)c4c(c23)CCCC4)CC1.
What is the InChIKey of 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?
The InChIKey is PUUATSLWMUDTNF-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N6OS/c1-4-8-26(9-5-1)20-18-17(23-25-24-20)16-14-6-2-3-7-15(14)19(22-21(16)29-18)27-10-12-28-13-11-27/h1-13H2/p+1.
What are the key properties of 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?
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 has a molecular weight of 411.56 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6980978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).