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

C21H26N5O2S+ — CID 6984460

IUPAC4-(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
SMILESc1nc2c(sc3nc(N4CCOCC4)c4c(c32)CCCC4)c(N2CCOCC2)[nH+]1
InChIInChI=1S/C21H25N5O2S/c1-2-4-15-14(3-1)16-17-18(20(23-13-22-17)26-7-11-28-12-8-26)29-21(16)24-19(15)25-5-9-27-10-6-25/h13H,1-12H2/p+1
InChIKeyIACAWXSJXOOOAZ-UHFFFAOYSA-O
MW412.54 g/mol
LogP2.21
Rot. Bonds2

About 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

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 (PubChem CID 6984460) has the molecular formula C21H26N5O2S+ and a molecular weight of 412.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID6984460
Molecular FormulaC21H26N5O2S+
Molecular Weight412.54 g/mol
Exact Mass412.18
IUPAC Name4-(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
SMILESc1nc2c(sc3nc(N4CCOCC4)c4c(c32)CCCC4)c(N2CCOCC2)[nH+]1
InChIInChI=1S/C21H25N5O2S/c1-2-4-15-14(3-1)16-17-18(20(23-13-22-17)26-7-11-28-12-8-26)29-21(16)24-19(15)25-5-9-27-10-6-25/h13H,1-12H2/p+1
InChIKeyIACAWXSJXOOOAZ-UHFFFAOYSA-O
XLogP2.21
TPSA64.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-[12-(4-methylpiperazin-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 7183274
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
4-(11-thia-3,7,8,13-tetraza-5-azoniapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,5(9),6,13,15(20)-heptaen-14-yl)morpholine
CID 7331102
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
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
8-morpholin-4-yl-N-(2-morpholin-4-ylethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
CID 1237643
N-(3-methylbutyl)-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-amine
CID 3447903
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
7-morpholin-4-yl-N-[(1R)-1-phenylethyl]-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine
CID 28976566
8,13-di(piperidin-1-yl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene
CID 3762335

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1nc2c(sc3nc(N4CCOCC4)c4c(c32)CCCC4)c(N2CCOCC2)[nH+]1.
What is the InChIKey of 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?
The InChIKey is IACAWXSJXOOOAZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25N5O2S/c1-2-4-15-14(3-1)16-17-18(20(23-13-22-17)26-7-11-28-12-8-26)29-21(16)24-19(15)25-5-9-27-10-6-25/h13H,1-12H2/p+1.
What are the key properties of 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?
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 has a molecular weight of 412.54 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6984460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).