methyl 2-(4-chlorophenyl)-2-[4-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperazin-1-yl]acetate

C22H23ClN6O3S — CID 60509468

IUPACmethyl 2-(4-chlorophenyl)-2-[4-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperazin-1-yl]acetate
SMILESCOC(=O)C(c1ccc(Cl)cc1)N1CCN(Cc2nnc3n(C)c(=O)c4sccc4n23)CC1
InChIInChI=1S/C22H23ClN6O3S/c1-26-20(30)19-16(7-12-33-19)29-17(24-25-22(26)29)13-27-8-10-28(11-9-27)18(21(31)32-2)14-3-5-15(23)6-4-14/h3-7,12,18H,8-11,13H2,1-2H3
InChIKeyNCDAPOYLOGFKTF-UHFFFAOYSA-N
MW486.99 g/mol
LogP2.33
Rot. Bonds5

About methyl 2-(4-chlorophenyl)-2-[4-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperazin-1-yl]acetate

methyl 2-(4-chlorophenyl)-2-[4-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperazin-1-yl]acetate (PubChem CID 60509468) has the molecular formula C22H23ClN6O3S and a molecular weight of 486.99 g/mol. Its IUPAC name is methyl 2-(4-chlorophenyl)-2-[4-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-(4-chlorophenyl)-2-[4-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperazin-1-yl]acetate
PubChem CID60509468
Molecular FormulaC22H23ClN6O3S
Molecular Weight486.99 g/mol
Exact Mass486.12
IUPAC Namemethyl 2-(4-chlorophenyl)-2-[4-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperazin-1-yl]acetate
SMILESCOC(=O)C(c1ccc(Cl)cc1)N1CCN(Cc2nnc3n(C)c(=O)c4sccc4n23)CC1
InChIInChI=1S/C22H23ClN6O3S/c1-26-20(30)19-16(7-12-33-19)29-17(24-25-22(26)29)13-27-8-10-28(11-9-27)18(21(31)32-2)14-3-5-15(23)6-4-14/h3-7,12,18H,8-11,13H2,1-2H3
InChIKeyNCDAPOYLOGFKTF-UHFFFAOYSA-N
XLogP2.33
TPSA84.97 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.99
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl 2-(4-chlorophenyl)-2-[4-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperazin-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorophenyl)-2-[4-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperazin-1-yl]acetate?
The IUPAC name of methyl 2-(4-chlorophenyl)-2-[4-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperazin-1-yl]acetate (CID 60509468) is methyl 2-(4-chlorophenyl)-2-[4-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-(4-chlorophenyl)-2-[4-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-(4-chlorophenyl)-2-[4-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperazin-1-yl]acetate is COC(=O)C(c1ccc(Cl)cc1)N1CCN(Cc2nnc3n(C)c(=O)c4sccc4n23)CC1.
What is the InChIKey of methyl 2-(4-chlorophenyl)-2-[4-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperazin-1-yl]acetate?
The InChIKey is NCDAPOYLOGFKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O3S/c1-26-20(30)19-16(7-12-33-19)29-17(24-25-22(26)29)13-27-8-10-28(11-9-27)18(21(31)32-2)14-3-5-15(23)6-4-14/h3-7,12,18H,8-11,13H2,1-2H3.
What are the key properties of methyl 2-(4-chlorophenyl)-2-[4-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperazin-1-yl]acetate?
methyl 2-(4-chlorophenyl)-2-[4-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperazin-1-yl]acetate has a molecular weight of 486.99 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorophenyl)-2-[4-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperazin-1-yl]acetate is sourced from PubChem (CID 60509468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).