methyl 2-aminoacetate;methyl 2-[[(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carbonyl]amino]acetate;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid

C38H42N12O9 — CID 157359765

About methyl 2-aminoacetate;methyl 2-[[(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carbonyl]amino]acetate;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid

methyl 2-aminoacetate;methyl 2-[[(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carbonyl]amino]acetate;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid (PubChem CID 157359765) has the molecular formula C38H42N12O9 and a molecular weight of 810.83 g/mol. Its IUPAC name is methyl 2-aminoacetate;methyl 2-[[(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carbonyl]amino]acetate;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid.

Molecular Properties

• Compound Name: methyl 2-aminoacetate;methyl 2-[[(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carbonyl]amino]acetate;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid
• PubChem CID: 157359765
• Molecular Formula: C38H42N12O9
• Molecular Weight: 810.83 g/mol
• Exact Mass: 810.32
• IUPAC Name: methyl 2-aminoacetate;methyl 2-[[(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carbonyl]amino]acetate;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid
• SMILES: COC(=O)CN.COC(=O)CNC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.O=C(O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1
• InChI: InChI=1S/C19H20N6O4.C16H15N5O3.C3H7NO2/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;22-15(23)11-4-5-12-14(18-11)21(10-6-8-20(12)9-10)16(24)19-13-3-1-2-7-17-13;1-6-3(5)2-4/h2-6,8,12H,7,9-11H2,1H3,(H,21,27)(H,20,23,28);1-5,7,10H,6,8-9H2,(H,22,23)(H,17,19,24);2,4H2,1H3/t12-;10-;/m00./s1
• InChIKey: BIMPZAJLJPEWEP-BBLGEKMZSA-N
• XLogP: 1.93
• TPSA: 267.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.83
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of methyl 2-aminoacetate;methyl 2-[[(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carbonyl]amino]acetate;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid?

The IUPAC name of methyl 2-aminoacetate;methyl 2-[[(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carbonyl]amino]acetate;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid (CID 157359765) is methyl 2-aminoacetate;methyl 2-[[(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carbonyl]amino]acetate;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid.

What is the SMILES notation for methyl 2-aminoacetate;methyl 2-[[(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carbonyl]amino]acetate;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid?

The canonical SMILES for methyl 2-aminoacetate;methyl 2-[[(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carbonyl]amino]acetate;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid is COC(=O)CN.COC(=O)CNC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.O=C(O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.

What is the InChIKey of methyl 2-aminoacetate;methyl 2-[[(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carbonyl]amino]acetate;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid?

The InChIKey is BIMPZAJLJPEWEP-BBLGEKMZSA-N. The full InChI is InChI=1S/C19H20N6O4.C16H15N5O3.C3H7NO2/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;22-15(23)11-4-5-12-14(18-11)21(10-6-8-20(12)9-10)16(24)19-13-3-1-2-7-17-13;1-6-3(5)2-4/h2-6,8,12H,7,9-11H2,1H3,(H,21,27)(H,20,23,28);1-5,7,10H,6,8-9H2,(H,22,23)(H,17,19,24);2,4H2,1H3/t12-;10-;/m00./s1.

What are the key properties of methyl 2-aminoacetate;methyl 2-[[(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carbonyl]amino]acetate;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid?

methyl 2-aminoacetate;methyl 2-[[(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carbonyl]amino]acetate;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid has a molecular weight of 810.83 g/mol, XLogP of 1.93, 7 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-aminoacetate;methyl 2-[[(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carbonyl]amino]acetate;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid is sourced from PubChem (CID 157359765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).