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

C18H22N5O2S+ — CID 7358493

IUPAC4,4-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
SMILESCC1(C)Cc2c(c(N3CCOCC3)[nH+]c3sc4c(N)ncnc4c23)CO1
InChIInChI=1S/C18H21N5O2S/c1-18(2)7-10-11(8-25-18)16(23-3-5-24-6-4-23)22-17-12(10)13-14(26-17)15(19)21-9-20-13/h9H,3-8H2,1-2H3,(H2,19,20,21)/p+1
InChIKeyILRCKHGTGVJXPV-UHFFFAOYSA-O
MW372.47 g/mol
LogP1.93
Rot. Bonds1

About 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

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 (PubChem CID 7358493) has the molecular formula C18H22N5O2S+ and a molecular weight of 372.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,4-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
PubChem CID7358493
Molecular FormulaC18H22N5O2S+
Molecular Weight372.47 g/mol
Exact Mass372.15
IUPAC Name4,4-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
SMILESCC1(C)Cc2c(c(N3CCOCC3)[nH+]c3sc4c(N)ncnc4c23)CO1
InChIInChI=1S/C18H21N5O2S/c1-18(2)7-10-11(8-25-18)16(23-3-5-24-6-4-23)22-17-12(10)13-14(26-17)15(19)21-9-20-13/h9H,3-8H2,1-2H3,(H2,19,20,21)/p+1
InChIKeyILRCKHGTGVJXPV-UHFFFAOYSA-O
XLogP1.93
TPSA87.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

(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
N'-(4,4-dimethyl-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),13,15-hexaen-13-yl)ethane-1,2-diamine
CID 3301343
3-amino-12,12-dimethyl-8-pyrrolidin-1-yl-11-oxa-5-thia-7-azoniatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide
CID 7632799
(2R)-1-[(4,4-dimethyl-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),13,15-hexaen-13-yl)-[(2R)-2-hydroxypropyl]amino]propan-2-ol
CID 6357207
N,4,4-trimethyl-8-morpholin-4-yl-N-phenyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine
CID 1266281
6,6-dimethyl-9-morpholin-4-yl-15-piperazin-1-yl-5-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene
CID 56694726
(2R)-1-[(4,4-dimethyl-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),13,15-hexaen-13-yl)amino]propan-2-ol
CID 28910256
ethyl (2R)-2-[(4,4-dimethyl-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),13,15-hexaen-13-yl)sulfanyl]propanoate
CID 1244912
2-[(4,4-dimethyl-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),13,15-hexaen-13-yl)sulfanyl]-N,N-diethylethanamine
CID 4653170
4,4-dimethyl-8-morpholin-4-yl-N-(2-phenylethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine
CID 1002006
methyl 2-[(4,4-dimethyl-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),13,15-hexaen-13-yl)sulfanyl]butanoate
CID 4555974
2-amino-N-(4,4-dimethyl-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),13,15-hexaen-13-yl)-N-(2-morpholin-4-ylethyl)acetamide
CID 69278615

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)Cc2c(c(N3CCOCC3)[nH+]c3sc4c(N)ncnc4c23)CO1.
What is the InChIKey of 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?
The InChIKey is ILRCKHGTGVJXPV-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21N5O2S/c1-18(2)7-10-11(8-25-18)16(23-3-5-24-6-4-23)22-17-12(10)13-14(26-17)15(19)21-9-20-13/h9H,3-8H2,1-2H3,(H2,19,20,21)/p+1.
What are the key properties of 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?
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 has a molecular weight of 372.47 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7358493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).