ethyl (3R)-1-[2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetyl]piperidine-3-carboxylate

C22H29N5O5S — CID 95113560

IUPACethyl (3R)-1-[2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)Cn2nc3n(CCC(C)C)c(=O)c4sccc4n3c2=O)C1
InChIInChI=1S/C22H29N5O5S/c1-4-32-20(30)15-6-5-9-24(12-15)17(28)13-26-22(31)27-16-8-11-33-18(16)19(29)25(21(27)23-26)10-7-14(2)3/h8,11,14-15H,4-7,9-10,12-13H2,1-3H3/t15-/m1/s1
InChIKeyUZSDDEXBGWGLPL-OAHLLOKOSA-N
MW475.57 g/mol
LogP1.72
Rot. Bonds7

About ethyl (3R)-1-[2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetyl]piperidine-3-carboxylate

ethyl (3R)-1-[2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetyl]piperidine-3-carboxylate (PubChem CID 95113560) has the molecular formula C22H29N5O5S and a molecular weight of 475.57 g/mol. Its IUPAC name is ethyl (3R)-1-[2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetyl]piperidine-3-carboxylate
PubChem CID95113560
Molecular FormulaC22H29N5O5S
Molecular Weight475.57 g/mol
Exact Mass475.19
IUPAC Nameethyl (3R)-1-[2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)Cn2nc3n(CCC(C)C)c(=O)c4sccc4n3c2=O)C1
InChIInChI=1S/C22H29N5O5S/c1-4-32-20(30)15-6-5-9-24(12-15)17(28)13-26-22(31)27-16-8-11-33-18(16)19(29)25(21(27)23-26)10-7-14(2)3/h8,11,14-15H,4-7,9-10,12-13H2,1-3H3/t15-/m1/s1
InChIKeyUZSDDEXBGWGLPL-OAHLLOKOSA-N
XLogP1.72
TPSA107.91 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl (3R)-1-[2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetyl]piperidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (3S)-1-[2-[3-(3,5-difluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]piperidine-3-carboxylate
CID 95181841
N-(4-butylphenyl)-2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
CID 53199302
ethyl (3R)-1-[2-(4-oxothieno[3,2-c]pyridin-5-yl)acetyl]piperidine-3-carboxylate
CID 124616460
N-(3-chloro-4-methoxyphenyl)-2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
CID 53199242
ethyl 1-[2-(2-oxopiperidin-1-yl)acetyl]piperidine-3-carboxylate
CID 110689806
ethyl 1-[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylate
CID 15997395
11-[(3-chlorophenyl)methyl]-8-(3-methylbutyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53074364
ethyl 1-[2-(1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetyl]piperidine-3-carboxylate
CID 20884665
ethyl 1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxylate
CID 43409437
2-(8-butyl-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl)-N-methyl-N-phenylacetamide
CID 53199447
12-[4-(3-methylpiperidin-1-yl)-4-oxobutyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 20904788
4-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)-[1,2,4]triazolo[4,3-a]benzimidazol-1-one
CID 16669120

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetyl]piperidine-3-carboxylate (CID 95113560) is ethyl (3R)-1-[2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)Cn2nc3n(CCC(C)C)c(=O)c4sccc4n3c2=O)C1.
What is the InChIKey of ethyl (3R)-1-[2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetyl]piperidine-3-carboxylate?
The InChIKey is UZSDDEXBGWGLPL-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H29N5O5S/c1-4-32-20(30)15-6-5-9-24(12-15)17(28)13-26-22(31)27-16-8-11-33-18(16)19(29)25(21(27)23-26)10-7-14(2)3/h8,11,14-15H,4-7,9-10,12-13H2,1-3H3/t15-/m1/s1.
What are the key properties of ethyl (3R)-1-[2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetyl]piperidine-3-carboxylate?
ethyl (3R)-1-[2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetyl]piperidine-3-carboxylate has a molecular weight of 475.57 g/mol, XLogP of 1.72, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 95113560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).