methyl 2-[[8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carbonyl]amino]acetate;2-[[8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carbonyl]amino]acetic acid

C37H38N12O8 — CID 145084366

About methyl 2-[[8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carbonyl]amino]acetate;2-[[8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carbonyl]amino]acetic acid

methyl 2-[[8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carbonyl]amino]acetate;2-[[8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carbonyl]amino]acetic acid (PubChem CID 145084366) has the molecular formula C37H38N12O8 and a molecular weight of 778.79 g/mol. Its IUPAC name is methyl 2-[[8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carbonyl]amino]acetate;2-[[8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: methyl 2-[[8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carbonyl]amino]acetate;2-[[8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carbonyl]amino]acetic acid
• PubChem CID: 145084366
• Molecular Formula: C37H38N12O8
• Molecular Weight: 778.79 g/mol
• Exact Mass: 778.29
• IUPAC Name: methyl 2-[[8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carbonyl]amino]acetate;2-[[8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carbonyl]amino]acetic acid
• SMILES: COC(=O)CNC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)C1CCN2C1.O=C(O)CNC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)C1CCN2C1
• InChI: InChI=1S/C19H20N6O4.C18H18N6O4/c1-29-16(26)10-21-18(27)13-5-6-14-17(22-13)25(12-7-9-24(14)11-12)19(28)23-15-4-2-3-8-20-15;25-15(26)9-20-17(27)12-4-5-13-16(21-12)24(11-6-8-23(13)10-11)18(28)22-14-3-1-2-7-19-14/h2-6,8,12H,7,9-11H2,1H3,(H,21,27)(H,20,23,28);1-5,7,11H,6,8-10H2,(H,20,27)(H,25,26)(H,19,22,28)
• InChIKey: ZKVCOZNONOICLT-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 244.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.79
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carbonyl]amino]acetate;2-[[8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carbonyl]amino]acetic acid?

The IUPAC name of methyl 2-[[8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carbonyl]amino]acetate;2-[[8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carbonyl]amino]acetic acid (CID 145084366) is methyl 2-[[8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carbonyl]amino]acetate;2-[[8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carbonyl]amino]acetic acid.

What is the SMILES notation for methyl 2-[[8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carbonyl]amino]acetate;2-[[8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carbonyl]amino]acetic acid?

The canonical SMILES for methyl 2-[[8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carbonyl]amino]acetate;2-[[8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carbonyl]amino]acetic acid is COC(=O)CNC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)C1CCN2C1.O=C(O)CNC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)C1CCN2C1.

What is the InChIKey of methyl 2-[[8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carbonyl]amino]acetate;2-[[8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carbonyl]amino]acetic acid?

The InChIKey is ZKVCOZNONOICLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O4.C18H18N6O4/c1-29-16(26)10-21-18(27)13-5-6-14-17(22-13)25(12-7-9-24(14)11-12)19(28)23-15-4-2-3-8-20-15;25-15(26)9-20-17(27)12-4-5-13-16(21-12)24(11-6-8-23(13)10-11)18(28)22-14-3-1-2-7-19-14/h2-6,8,12H,7,9-11H2,1H3,(H,21,27)(H,20,23,28);1-5,7,11H,6,8-10H2,(H,20,27)(H,25,26)(H,19,22,28).

What are the key properties of methyl 2-[[8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carbonyl]amino]acetate;2-[[8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carbonyl]amino]acetic acid?

methyl 2-[[8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carbonyl]amino]acetate;2-[[8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carbonyl]amino]acetic acid has a molecular weight of 778.79 g/mol, XLogP of 1.93, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carbonyl]amino]acetate;2-[[8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 145084366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).