12-[[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

C23H27N5O2S — CID 55828974

IUPAC12-[[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESCOc1ccc(CCC2CCN(Cc3nnc4n(C)c(=O)c5sccc5n34)CC2)cc1
InChIInChI=1S/C23H27N5O2S/c1-26-22(29)21-19(11-14-31-21)28-20(24-25-23(26)28)15-27-12-9-17(10-13-27)4-3-16-5-7-18(30-2)8-6-16/h5-8,11,14,17H,3-4,9-10,12-13,15H2,1-2H3
InChIKeyRIJWRWPUBYMDOE-UHFFFAOYSA-N
MW437.57 g/mol
LogP3.50
Rot. Bonds6

About 12-[[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

12-[[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (PubChem CID 55828974) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is 12-[[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.

Molecular Properties

Compound Name12-[[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
PubChem CID55828974
Molecular FormulaC23H27N5O2S
Molecular Weight437.57 g/mol
Exact Mass437.19
IUPAC Name12-[[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESCOc1ccc(CCC2CCN(Cc3nnc4n(C)c(=O)c5sccc5n34)CC2)cc1
InChIInChI=1S/C23H27N5O2S/c1-26-22(29)21-19(11-14-31-21)28-20(24-25-23(26)28)15-27-12-9-17(10-13-27)4-3-16-5-7-18(30-2)8-6-16/h5-8,11,14,17H,3-4,9-10,12-13,15H2,1-2H3
InChIKeyRIJWRWPUBYMDOE-UHFFFAOYSA-N
XLogP3.50
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 12-[[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The IUPAC name of 12-[[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (CID 55828974) is 12-[[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.
What is the SMILES notation for 12-[[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The canonical SMILES for 12-[[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is COc1ccc(CCC2CCN(Cc3nnc4n(C)c(=O)c5sccc5n34)CC2)cc1.
What is the InChIKey of 12-[[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The InChIKey is RIJWRWPUBYMDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-26-22(29)21-19(11-14-31-21)28-20(24-25-23(26)28)15-27-12-9-17(10-13-27)4-3-16-5-7-18(30-2)8-6-16/h5-8,11,14,17H,3-4,9-10,12-13,15H2,1-2H3.
What are the key properties of 12-[[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
12-[[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one has a molecular weight of 437.57 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is sourced from PubChem (CID 55828974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).