2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-[(3-methoxyphenyl)methyl]acetamide

C22H23N5O5S — CID 95113637

About 2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-[(3-methoxyphenyl)methyl]acetamide

2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-[(3-methoxyphenyl)methyl]acetamide (PubChem CID 95113637) has the molecular formula C22H23N5O5S and a molecular weight of 469.52 g/mol. Its IUPAC name is 2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-[(3-methoxyphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-[(3-methoxyphenyl)methyl]acetamide
• PubChem CID: 95113637
• Molecular Formula: C22H23N5O5S
• Molecular Weight: 469.52 g/mol
• Exact Mass: 469.14
• IUPAC Name: 2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-[(3-methoxyphenyl)methyl]acetamide
• SMILES: COc1cccc(CNC(=O)Cn2nc3n(C[C@H]4CCCO4)c(=O)c4sccc4n3c2=O)c1
• InChI: InChI=1S/C22H23N5O5S/c1-31-15-5-2-4-14(10-15)11-23-18(28)13-26-22(30)27-17-7-9-33-19(17)20(29)25(21(27)24-26)12-16-6-3-8-32-16/h2,4-5,7,9-10,16H,3,6,8,11-13H2,1H3,(H,23,28)/t16-/m1/s1
• InChIKey: HZYLNDCZLIAWSF-MRXNPFEDSA-N
• XLogP: 1.38
• TPSA: 108.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.52
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-[(3-methoxyphenyl)methyl]acetamide?

The IUPAC name of 2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-[(3-methoxyphenyl)methyl]acetamide (CID 95113637) is 2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-[(3-methoxyphenyl)methyl]acetamide.

What is the SMILES notation for 2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-[(3-methoxyphenyl)methyl]acetamide?

The canonical SMILES for 2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-[(3-methoxyphenyl)methyl]acetamide is COc1cccc(CNC(=O)Cn2nc3n(C[C@H]4CCCO4)c(=O)c4sccc4n3c2=O)c1.

What is the InChIKey of 2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-[(3-methoxyphenyl)methyl]acetamide?

The InChIKey is HZYLNDCZLIAWSF-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H23N5O5S/c1-31-15-5-2-4-14(10-15)11-23-18(28)13-26-22(30)27-17-7-9-33-19(17)20(29)25(21(27)24-26)12-16-6-3-8-32-16/h2,4-5,7,9-10,16H,3,6,8,11-13H2,1H3,(H,23,28)/t16-/m1/s1.

What are the key properties of 2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-[(3-methoxyphenyl)methyl]acetamide?

2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-[(3-methoxyphenyl)methyl]acetamide has a molecular weight of 469.52 g/mol, XLogP of 1.38, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-[(3-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 95113637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).