4-methyl-3-[[2-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]piperazine-1-carboxylic acid

C23H27N7O2 — CID 68689775

About 4-methyl-3-[[2-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]piperazine-1-carboxylic acid

4-methyl-3-[[2-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]piperazine-1-carboxylic acid (PubChem CID 68689775) has the molecular formula C23H27N7O2 and a molecular weight of 433.52 g/mol. Its IUPAC name is 4-methyl-3-[[2-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-methyl-3-[[2-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]piperazine-1-carboxylic acid
• PubChem CID: 68689775
• Molecular Formula: C23H27N7O2
• Molecular Weight: 433.52 g/mol
• Exact Mass: 433.22
• IUPAC Name: 4-methyl-3-[[2-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]piperazine-1-carboxylic acid
• SMILES: CNc1nc2[nH]c(-c3ccccc3CC3CN(C(=O)O)CCN3C)cc2c2c1ncn2C
• InChI: InChI=1S/C23H27N7O2/c1-24-22-19-20(29(3)13-25-19)17-11-18(26-21(17)27-22)16-7-5-4-6-14(16)10-15-12-30(23(31)32)9-8-28(15)2/h4-7,11,13,15H,8-10,12H2,1-3H3,(H,31,32)(H2,24,26,27)
• InChIKey: PYTTZMHCCWNRQL-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 102.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.52
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[2-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]piperazine-1-carboxylic acid?

The IUPAC name of 4-methyl-3-[[2-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]piperazine-1-carboxylic acid (CID 68689775) is 4-methyl-3-[[2-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]piperazine-1-carboxylic acid.

What is the SMILES notation for 4-methyl-3-[[2-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]piperazine-1-carboxylic acid?

The canonical SMILES for 4-methyl-3-[[2-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]piperazine-1-carboxylic acid is CNc1nc2[nH]c(-c3ccccc3CC3CN(C(=O)O)CCN3C)cc2c2c1ncn2C.

What is the InChIKey of 4-methyl-3-[[2-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]piperazine-1-carboxylic acid?

The InChIKey is PYTTZMHCCWNRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O2/c1-24-22-19-20(29(3)13-25-19)17-11-18(26-21(17)27-22)16-7-5-4-6-14(16)10-15-12-30(23(31)32)9-8-28(15)2/h4-7,11,13,15H,8-10,12H2,1-3H3,(H,31,32)(H2,24,26,27).

What are the key properties of 4-methyl-3-[[2-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]piperazine-1-carboxylic acid?

4-methyl-3-[[2-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]piperazine-1-carboxylic acid has a molecular weight of 433.52 g/mol, XLogP of 2.99, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-3-[[2-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 68689775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).