methyl-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]-[(2,3,4-trimethoxyphenyl)methyl]azanium

C21H26N3O4S+ — CID 2508396

IUPACmethyl-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]-[(2,3,4-trimethoxyphenyl)methyl]azanium
SMILESCOc1ccc(C[NH+](C)Cc2nc3sc4c(c3c(=O)[nH]2)CCC4)c(OC)c1OC
InChIInChI=1S/C21H25N3O4S/c1-24(10-12-8-9-14(26-2)19(28-4)18(12)27-3)11-16-22-20(25)17-13-6-5-7-15(13)29-21(17)23-16/h8-9H,5-7,10-11H2,1-4H3,(H,22,23,25)/p+1
InChIKeyAEMULVCIGZXEBK-UHFFFAOYSA-O
MW416.52 g/mol
LogP1.71
Rot. Bonds7

About methyl-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]-[(2,3,4-trimethoxyphenyl)methyl]azanium

methyl-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]-[(2,3,4-trimethoxyphenyl)methyl]azanium (PubChem CID 2508396) has the molecular formula C21H26N3O4S+ and a molecular weight of 416.52 g/mol. Its IUPAC name is methyl-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]-[(2,3,4-trimethoxyphenyl)methyl]azanium.

Molecular Properties

Compound Namemethyl-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]-[(2,3,4-trimethoxyphenyl)methyl]azanium
PubChem CID2508396
Molecular FormulaC21H26N3O4S+
Molecular Weight416.52 g/mol
Exact Mass416.16
IUPAC Namemethyl-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]-[(2,3,4-trimethoxyphenyl)methyl]azanium
SMILESCOc1ccc(C[NH+](C)Cc2nc3sc4c(c3c(=O)[nH]2)CCC4)c(OC)c1OC
InChIInChI=1S/C21H25N3O4S/c1-24(10-12-8-9-14(26-2)19(28-4)18(12)27-3)11-16-22-20(25)17-13-6-5-7-15(13)29-21(17)23-16/h8-9H,5-7,10-11H2,1-4H3,(H,22,23,25)/p+1
InChIKeyAEMULVCIGZXEBK-UHFFFAOYSA-O
XLogP1.71
TPSA77.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]-[(2,3,4-trimethoxyphenyl)methyl]azanium with MolForge

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Related Compounds

(4-ethoxy-3-methoxyphenyl)methyl-methyl-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]azanium
CID 2690650
10-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 2689931
methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]azanium
CID 135756692
10-[(3,4-dimethoxyphenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 2411459
methyl-[(5-methylfuran-2-yl)methyl]-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]azanium
CID 8585170
(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 2-(3,4-dimethoxyphenyl)acetate
CID 7506568
10-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 9023179
(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-(2-methoxyphenyl)acetate
CID 7537757
10-(2,2-dimethylpropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 146048558
(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 2,4,5-trimethoxybenzoate
CID 8025635
2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8015022
10-[(4-methoxy-2-nitrophenoxy)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7536251

Frequently Asked Questions

What is the IUPAC name of methyl-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]-[(2,3,4-trimethoxyphenyl)methyl]azanium?
The IUPAC name of methyl-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]-[(2,3,4-trimethoxyphenyl)methyl]azanium (CID 2508396) is methyl-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]-[(2,3,4-trimethoxyphenyl)methyl]azanium.
What is the SMILES notation for methyl-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]-[(2,3,4-trimethoxyphenyl)methyl]azanium?
The canonical SMILES for methyl-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]-[(2,3,4-trimethoxyphenyl)methyl]azanium is COc1ccc(C[NH+](C)Cc2nc3sc4c(c3c(=O)[nH]2)CCC4)c(OC)c1OC.
What is the InChIKey of methyl-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]-[(2,3,4-trimethoxyphenyl)methyl]azanium?
The InChIKey is AEMULVCIGZXEBK-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25N3O4S/c1-24(10-12-8-9-14(26-2)19(28-4)18(12)27-3)11-16-22-20(25)17-13-6-5-7-15(13)29-21(17)23-16/h8-9H,5-7,10-11H2,1-4H3,(H,22,23,25)/p+1.
What are the key properties of methyl-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]-[(2,3,4-trimethoxyphenyl)methyl]azanium?
methyl-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]-[(2,3,4-trimethoxyphenyl)methyl]azanium has a molecular weight of 416.52 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]-[(2,3,4-trimethoxyphenyl)methyl]azanium is sourced from PubChem (CID 2508396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).