methyl 2-[12-(4-methylpiperidin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]acetate

C18H23N3O2S — CID 70846414

IUPACmethyl 2-[12-(4-methylpiperidin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]acetate
SMILESCOC(=O)Cc1nc(N2CCC(C)CC2)c2c3c(sc2n1)CCC3
InChIInChI=1S/C18H23N3O2S/c1-11-6-8-21(9-7-11)17-16-12-4-3-5-13(12)24-18(16)20-14(19-17)10-15(22)23-2/h11H,3-10H2,1-2H3
InChIKeyQYIJWGXXOVHTAX-UHFFFAOYSA-N
MW345.47 g/mol
LogP3.13
Rot. Bonds3

About methyl 2-[12-(4-methylpiperidin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]acetate

methyl 2-[12-(4-methylpiperidin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]acetate (PubChem CID 70846414) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is methyl 2-[12-(4-methylpiperidin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[12-(4-methylpiperidin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]acetate
PubChem CID70846414
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Namemethyl 2-[12-(4-methylpiperidin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]acetate
SMILESCOC(=O)Cc1nc(N2CCC(C)CC2)c2c3c(sc2n1)CCC3
InChIInChI=1S/C18H23N3O2S/c1-11-6-8-21(9-7-11)17-16-12-4-3-5-13(12)24-18(16)20-14(19-17)10-15(22)23-2/h11H,3-10H2,1-2H3
InChIKeyQYIJWGXXOVHTAX-UHFFFAOYSA-N
XLogP3.13
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[12-(4-methylpiperidin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]acetate with MolForge

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Related Compounds

methyl 2-[4-(4-methylpiperidin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetate
CID 4639504
methyl 1-[10-[(4-methylpiperidin-1-ium-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperidine-4-carboxylate
CID 9111329
ethyl 2-(2-methoxy-2-oxoethyl)-5-methyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 6615484
10-ethyl-12-(3-methylpiperidin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 56727379
1-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-4-carboxamide
CID 9282408
10-[(4-methylpiperidin-1-yl)methyl]-12-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 25353726
(2R)-1-[10-[(4-methylpiperidin-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]pyrrolidine-2-carboxamide
CID 9113279
cyclopropyl-[4-(2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 23903826
10-[(4-methylpiperidin-1-yl)methyl]-12-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 17393788
1-(10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-4-carboxamide
CID 82066538
N-cyclopropyl-2-[[10-[(4-methylpiperidin-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]acetamide
CID 9025543
methyl 1-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate
CID 17433348

Frequently Asked Questions

What is the IUPAC name of methyl 2-[12-(4-methylpiperidin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]acetate?
The IUPAC name of methyl 2-[12-(4-methylpiperidin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]acetate (CID 70846414) is methyl 2-[12-(4-methylpiperidin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]acetate.
What is the SMILES notation for methyl 2-[12-(4-methylpiperidin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]acetate?
The canonical SMILES for methyl 2-[12-(4-methylpiperidin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]acetate is COC(=O)Cc1nc(N2CCC(C)CC2)c2c3c(sc2n1)CCC3.
What is the InChIKey of methyl 2-[12-(4-methylpiperidin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]acetate?
The InChIKey is QYIJWGXXOVHTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-11-6-8-21(9-7-11)17-16-12-4-3-5-13(12)24-18(16)20-14(19-17)10-15(22)23-2/h11H,3-10H2,1-2H3.
What are the key properties of methyl 2-[12-(4-methylpiperidin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]acetate?
methyl 2-[12-(4-methylpiperidin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]acetate has a molecular weight of 345.47 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[12-(4-methylpiperidin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]acetate is sourced from PubChem (CID 70846414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).