(2R)-1-[2-acetyl-6-[(3-methoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-amino-3-methylbutan-1-one

C27H38N4O3 — CID 133066100

About (2R)-1-[2-acetyl-6-[(3-methoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-amino-3-methylbutan-1-one

(2R)-1-[2-acetyl-6-[(3-methoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-amino-3-methylbutan-1-one (PubChem CID 133066100) has the molecular formula C27H38N4O3 and a molecular weight of 466.63 g/mol. Its IUPAC name is (2R)-1-[2-acetyl-6-[(3-methoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-amino-3-methylbutan-1-one.

Molecular Properties

• Compound Name: (2R)-1-[2-acetyl-6-[(3-methoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-amino-3-methylbutan-1-one
• PubChem CID: 133066100
• Molecular Formula: C27H38N4O3
• Molecular Weight: 466.63 g/mol
• Exact Mass: 466.29
• IUPAC Name: (2R)-1-[2-acetyl-6-[(3-methoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-amino-3-methylbutan-1-one
• SMILES: COc1cccc(CN2CCCN(C(C)=O)c3ccccc3CN(C(=O)[C@H](N)C(C)C)CC2)c1
• InChI: InChI=1S/C27H38N4O3/c1-20(2)26(28)27(33)30-16-15-29(18-22-9-7-11-24(17-22)34-4)13-8-14-31(21(3)32)25-12-6-5-10-23(25)19-30/h5-7,9-12,17,20,26H,8,13-16,18-19,28H2,1-4H3/t26-/m1/s1
• InChIKey: UQEJFVZQZQRQRY-AREMUKBSSA-N
• XLogP: 3.27
• TPSA: 79.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.63
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-acetyl-6-[(3-methoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-amino-3-methylbutan-1-one?

The IUPAC name of (2R)-1-[2-acetyl-6-[(3-methoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-amino-3-methylbutan-1-one (CID 133066100) is (2R)-1-[2-acetyl-6-[(3-methoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-amino-3-methylbutan-1-one.

What is the SMILES notation for (2R)-1-[2-acetyl-6-[(3-methoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-amino-3-methylbutan-1-one?

The canonical SMILES for (2R)-1-[2-acetyl-6-[(3-methoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-amino-3-methylbutan-1-one is COc1cccc(CN2CCCN(C(C)=O)c3ccccc3CN(C(=O)[C@H](N)C(C)C)CC2)c1.

What is the InChIKey of (2R)-1-[2-acetyl-6-[(3-methoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-amino-3-methylbutan-1-one?

The InChIKey is UQEJFVZQZQRQRY-AREMUKBSSA-N. The full InChI is InChI=1S/C27H38N4O3/c1-20(2)26(28)27(33)30-16-15-29(18-22-9-7-11-24(17-22)34-4)13-8-14-31(21(3)32)25-12-6-5-10-23(25)19-30/h5-7,9-12,17,20,26H,8,13-16,18-19,28H2,1-4H3/t26-/m1/s1.

What are the key properties of (2R)-1-[2-acetyl-6-[(3-methoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-amino-3-methylbutan-1-one?

(2R)-1-[2-acetyl-6-[(3-methoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-amino-3-methylbutan-1-one has a molecular weight of 466.63 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[2-acetyl-6-[(3-methoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-amino-3-methylbutan-1-one is sourced from PubChem (CID 133066100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).