4,4-dimethyl-13-(2-methylpropylsulfanyl)-8-morpholin-4-yl-5-oxa-11-thia-9,16-diaza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12,14,16-hexaene

C22H29N4O2S2+ — CID 6985013

IUPAC4,4-dimethyl-13-(2-methylpropylsulfanyl)-8-morpholin-4-yl-5-oxa-11-thia-9,16-diaza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12,14,16-hexaene
SMILESCC(C)CSc1[nH+]cnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3
InChIInChI=1S/C22H28N4O2S2/c1-13(2)11-29-21-18-17(23-12-24-21)16-14-9-22(3,4)28-10-15(14)19(25-20(16)30-18)26-5-7-27-8-6-26/h12-13H,5-11H2,1-4H3/p+1
InChIKeyUTRNJWPFXRRSRT-UHFFFAOYSA-O
MW445.63 g/mol
LogP4.09
Rot. Bonds4

About 4,4-dimethyl-13-(2-methylpropylsulfanyl)-8-morpholin-4-yl-5-oxa-11-thia-9,16-diaza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12,14,16-hexaene

4,4-dimethyl-13-(2-methylpropylsulfanyl)-8-morpholin-4-yl-5-oxa-11-thia-9,16-diaza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12,14,16-hexaene (PubChem CID 6985013) has the molecular formula C22H29N4O2S2+ and a molecular weight of 445.63 g/mol. Its IUPAC name is 4,4-dimethyl-13-(2-methylpropylsulfanyl)-8-morpholin-4-yl-5-oxa-11-thia-9,16-diaza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12,14,16-hexaene.

Molecular Properties

Compound Name4,4-dimethyl-13-(2-methylpropylsulfanyl)-8-morpholin-4-yl-5-oxa-11-thia-9,16-diaza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12,14,16-hexaene
PubChem CID6985013
Molecular FormulaC22H29N4O2S2+
Molecular Weight445.63 g/mol
Exact Mass445.17
IUPAC Name4,4-dimethyl-13-(2-methylpropylsulfanyl)-8-morpholin-4-yl-5-oxa-11-thia-9,16-diaza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12,14,16-hexaene
SMILESCC(C)CSc1[nH+]cnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3
InChIInChI=1S/C22H28N4O2S2/c1-13(2)11-29-21-18-17(23-12-24-21)16-14-9-22(3,4)28-10-15(14)19(25-20(16)30-18)26-5-7-27-8-6-26/h12-13H,5-11H2,1-4H3/p+1
InChIKeyUTRNJWPFXRRSRT-UHFFFAOYSA-O
XLogP4.09
TPSA61.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.63
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4,4-dimethyl-13-(2-methylpropylsulfanyl)-8-morpholin-4-yl-5-oxa-11-thia-9,16-diaza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12,14,16-hexaene with MolForge

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Related Compounds

(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
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
(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
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
18,18-dimethyl-14-morpholin-4-yl-6-propylsulfanyl-17-oxa-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene
CID 3842593
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
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
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
4,4-dimethyl-8-morpholin-4-yl-14-phenyl-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 2946743
ethyl 2-[(18,18-dimethyl-14-morpholin-4-yl-17-oxa-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaen-6-yl)sulfanyl]acetate
CID 2956953
14-(4-chlorophenyl)-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),15-pentaen-13-one
CID 1387916
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

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-13-(2-methylpropylsulfanyl)-8-morpholin-4-yl-5-oxa-11-thia-9,16-diaza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12,14,16-hexaene?
The IUPAC name of 4,4-dimethyl-13-(2-methylpropylsulfanyl)-8-morpholin-4-yl-5-oxa-11-thia-9,16-diaza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12,14,16-hexaene (CID 6985013) is 4,4-dimethyl-13-(2-methylpropylsulfanyl)-8-morpholin-4-yl-5-oxa-11-thia-9,16-diaza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12,14,16-hexaene.
What is the SMILES notation for 4,4-dimethyl-13-(2-methylpropylsulfanyl)-8-morpholin-4-yl-5-oxa-11-thia-9,16-diaza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12,14,16-hexaene?
The canonical SMILES for 4,4-dimethyl-13-(2-methylpropylsulfanyl)-8-morpholin-4-yl-5-oxa-11-thia-9,16-diaza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12,14,16-hexaene is CC(C)CSc1[nH+]cnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3.
What is the InChIKey of 4,4-dimethyl-13-(2-methylpropylsulfanyl)-8-morpholin-4-yl-5-oxa-11-thia-9,16-diaza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12,14,16-hexaene?
The InChIKey is UTRNJWPFXRRSRT-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H28N4O2S2/c1-13(2)11-29-21-18-17(23-12-24-21)16-14-9-22(3,4)28-10-15(14)19(25-20(16)30-18)26-5-7-27-8-6-26/h12-13H,5-11H2,1-4H3/p+1.
What are the key properties of 4,4-dimethyl-13-(2-methylpropylsulfanyl)-8-morpholin-4-yl-5-oxa-11-thia-9,16-diaza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12,14,16-hexaene?
4,4-dimethyl-13-(2-methylpropylsulfanyl)-8-morpholin-4-yl-5-oxa-11-thia-9,16-diaza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12,14,16-hexaene has a molecular weight of 445.63 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-13-(2-methylpropylsulfanyl)-8-morpholin-4-yl-5-oxa-11-thia-9,16-diaza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12,14,16-hexaene is sourced from PubChem (CID 6985013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).