N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-(1-methylindol-5-yl)acetamide

C27H26N6O2 — CID 121265797

About N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-(1-methylindol-5-yl)acetamide

N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-(1-methylindol-5-yl)acetamide (PubChem CID 121265797) has the molecular formula C27H26N6O2 and a molecular weight of 466.55 g/mol. Its IUPAC name is N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-(1-methylindol-5-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-(1-methylindol-5-yl)acetamide
• PubChem CID: 121265797
• Molecular Formula: C27H26N6O2
• Molecular Weight: 466.55 g/mol
• Exact Mass: 466.21
• IUPAC Name: N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-(1-methylindol-5-yl)acetamide
• SMILES: COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1NC(=O)Cc1ccc2c(ccn2C)c1
• InChI: InChI=1S/C27H26N6O2/c1-32-11-10-17-12-16(6-9-21(17)32)13-24(34)31-20-8-7-18(14-23(20)35-2)33-22-5-3-4-19(22)25-26(33)27(28)30-15-29-25/h6-12,14-15H,3-5,13H2,1-2H3,(H,31,34)(H2,28,29,30)
• InChIKey: JWBRDZCNMSPTJK-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 99.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.55
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-(1-methylindol-5-yl)acetamide?

The IUPAC name of N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-(1-methylindol-5-yl)acetamide (CID 121265797) is N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-(1-methylindol-5-yl)acetamide.

What is the SMILES notation for N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-(1-methylindol-5-yl)acetamide?

The canonical SMILES for N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-(1-methylindol-5-yl)acetamide is COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1NC(=O)Cc1ccc2c(ccn2C)c1.

What is the InChIKey of N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-(1-methylindol-5-yl)acetamide?

The InChIKey is JWBRDZCNMSPTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O2/c1-32-11-10-17-12-16(6-9-21(17)32)13-24(34)31-20-8-7-18(14-23(20)35-2)33-22-5-3-4-19(22)25-26(33)27(28)30-15-29-25/h6-12,14-15H,3-5,13H2,1-2H3,(H,31,34)(H2,28,29,30).

What are the key properties of N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-(1-methylindol-5-yl)acetamide?

N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-(1-methylindol-5-yl)acetamide has a molecular weight of 466.55 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-(1-methylindol-5-yl)acetamide is sourced from PubChem (CID 121265797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).