methyl 1-[2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetyl]piperidine-4-carboxylate

C18H21N3O4S — CID 7886029

IUPACmethyl 1-[2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)Cn2cnc3sc4c(c3c2=O)CCC4)CC1
InChIInChI=1S/C18H21N3O4S/c1-25-18(24)11-5-7-20(8-6-11)14(22)9-21-10-19-16-15(17(21)23)12-3-2-4-13(12)26-16/h10-11H,2-9H2,1H3
InChIKeyXHRVLEOKYGXHKF-UHFFFAOYSA-N
MW375.45 g/mol
LogP1.36
Rot. Bonds3

About methyl 1-[2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetyl]piperidine-4-carboxylate

methyl 1-[2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetyl]piperidine-4-carboxylate (PubChem CID 7886029) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is methyl 1-[2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetyl]piperidine-4-carboxylate
PubChem CID7886029
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Namemethyl 1-[2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)Cn2cnc3sc4c(c3c2=O)CCC4)CC1
InChIInChI=1S/C18H21N3O4S/c1-25-18(24)11-5-7-20(8-6-11)14(22)9-21-10-19-16-15(17(21)23)12-3-2-4-13(12)26-16/h10-11H,2-9H2,1H3
InChIKeyXHRVLEOKYGXHKF-UHFFFAOYSA-N
XLogP1.36
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 1-[2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetyl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[2-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-4-yl)acetyl]piperidine-4-carboxylate
CID 112772818
methyl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetate
CID 773007
3-(2-oxo-2-piperazin-1-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 39161643
3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8573500
3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 6938199
1-[2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]piperidine-4-carboxamide
CID 46641538
N-[1-[2-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-4-yl)acetyl]piperidin-3-yl]acetamide
CID 112841919
3-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 18776313
N-(cyclohexylmethyl)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 7629983
3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7875616
N-cyclooctyl-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 18195211
11-(3,3-dimethyl-2-oxobutyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7885794

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetyl]piperidine-4-carboxylate (CID 7886029) is methyl 1-[2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)Cn2cnc3sc4c(c3c2=O)CCC4)CC1.
What is the InChIKey of methyl 1-[2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetyl]piperidine-4-carboxylate?
The InChIKey is XHRVLEOKYGXHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-25-18(24)11-5-7-20(8-6-11)14(22)9-21-10-19-16-15(17(21)23)12-3-2-4-13(12)26-16/h10-11H,2-9H2,1H3.
What are the key properties of methyl 1-[2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetyl]piperidine-4-carboxylate?
methyl 1-[2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetyl]piperidine-4-carboxylate has a molecular weight of 375.45 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 7886029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).