2-[11-[(4-aminophenyl)methyl]-14-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetic acid

C26H30N6O7 — CID 54294314

About 2-[11-[(4-aminophenyl)methyl]-14-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetic acid

2-[11-[(4-aminophenyl)methyl]-14-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetic acid (PubChem CID 54294314) has the molecular formula C26H30N6O7 and a molecular weight of 538.56 g/mol. Its IUPAC name is 2-[11-[(4-aminophenyl)methyl]-14-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[11-[(4-aminophenyl)methyl]-14-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetic acid
• PubChem CID: 54294314
• Molecular Formula: C26H30N6O7
• Molecular Weight: 538.56 g/mol
• Exact Mass: 538.22
• IUPAC Name: 2-[11-[(4-aminophenyl)methyl]-14-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetic acid
• SMILES: CC1NC(=O)c2cccc(c2)CNC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(Cc2ccc(N)cc2)NC1=O
• InChI: InChI=1S/C26H30N6O7/c1-14-23(36)32-19(10-15-5-7-18(27)8-6-15)25(38)29-13-21(33)31-20(11-22(34)35)26(39)28-12-16-3-2-4-17(9-16)24(37)30-14/h2-9,14,19-20H,10-13,27H2,1H3,(H,28,39)(H,29,38)(H,30,37)(H,31,33)(H,32,36)(H,34,35)
• InChIKey: YNCGWKRUSDZWMD-UHFFFAOYSA-N
• XLogP: -1.18
• TPSA: 208.82 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.56
LogP ≤ 5	-1.18
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[11-[(4-aminophenyl)methyl]-14-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetic acid?

The IUPAC name of 2-[11-[(4-aminophenyl)methyl]-14-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetic acid (CID 54294314) is 2-[11-[(4-aminophenyl)methyl]-14-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetic acid.

What is the SMILES notation for 2-[11-[(4-aminophenyl)methyl]-14-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetic acid?

The canonical SMILES for 2-[11-[(4-aminophenyl)methyl]-14-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetic acid is CC1NC(=O)c2cccc(c2)CNC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(Cc2ccc(N)cc2)NC1=O.

What is the InChIKey of 2-[11-[(4-aminophenyl)methyl]-14-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetic acid?

The InChIKey is YNCGWKRUSDZWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O7/c1-14-23(36)32-19(10-15-5-7-18(27)8-6-15)25(38)29-13-21(33)31-20(11-22(34)35)26(39)28-12-16-3-2-4-17(9-16)24(37)30-14/h2-9,14,19-20H,10-13,27H2,1H3,(H,28,39)(H,29,38)(H,30,37)(H,31,33)(H,32,36)(H,34,35).

What are the key properties of 2-[11-[(4-aminophenyl)methyl]-14-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetic acid?

2-[11-[(4-aminophenyl)methyl]-14-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetic acid has a molecular weight of 538.56 g/mol, XLogP of -1.18, 4 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[11-[(4-aminophenyl)methyl]-14-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetic acid is sourced from PubChem (CID 54294314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).