(9S)-8-[(5-carbamoyl-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-8-[(5-cyano-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;methyl (9S)-8-[(5-cyano-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate

C52H46N18O10 — CID 157164864

About (9S)-8-[(5-carbamoyl-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-8-[(5-cyano-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;methyl (9S)-8-[(5-cyano-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate

(9S)-8-[(5-carbamoyl-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-8-[(5-cyano-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;methyl (9S)-8-[(5-cyano-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate (PubChem CID 157164864) has the molecular formula C52H46N18O10 and a molecular weight of 1083.06 g/mol. Its IUPAC name is (9S)-8-[(5-carbamoyl-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-8-[(5-cyano-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;methyl (9S)-8-[(5-cyano-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate.

Molecular Properties

• Compound Name: (9S)-8-[(5-carbamoyl-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-8-[(5-cyano-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;methyl (9S)-8-[(5-cyano-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate
• PubChem CID: 157164864
• Molecular Formula: C52H46N18O10
• Molecular Weight: 1083.06 g/mol
• Exact Mass: 1082.36
• IUPAC Name: (9S)-8-[(5-carbamoyl-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-8-[(5-cyano-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;methyl (9S)-8-[(5-cyano-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate
• SMILES: COC(=O)c1ccc2c(n1)N(C(=O)Nc1ccc(C#N)cn1)[C@H]1CCN2C1.N#Cc1ccc(NC(=O)N2c3nc(C(=O)O)ccc3N3CC[C@H]2C3)nc1.NC(=O)c1ccc(NC(=O)N2c3nc(C(=O)O)ccc3N3CC[C@H]2C3)nc1
• InChI: InChI=1S/C18H16N6O3.C17H16N6O4.C17H14N6O3/c1-27-17(25)13-3-4-14-16(21-13)24(12-6-7-23(14)10-12)18(26)22-15-5-2-11(8-19)9-20-15;18-14(24)9-1-4-13(19-7-9)21-17(27)23-10-5-6-22(8-10)12-3-2-11(16(25)26)20-15(12)23;18-7-10-1-4-14(19-8-10)21-17(26)23-11-5-6-22(9-11)13-3-2-12(16(24)25)20-15(13)23/h2-5,9,12H,6-7,10H2,1H3,(H,20,22,26);1-4,7,10H,5-6,8H2,(H2,18,24)(H,25,26)(H,19,21,27);1-4,8,11H,5-6,9H2,(H,24,25)(H,19,21,26)/t12-;10-;11-/m000/s1
• InChIKey: AMUDTHWOCYRSHB-ATYCDDNMSA-N
• XLogP: 4.35
• TPSA: 375.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 7
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1083.06
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (9S)-8-[(5-carbamoyl-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-8-[(5-cyano-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;methyl (9S)-8-[(5-cyano-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate?

The IUPAC name of (9S)-8-[(5-carbamoyl-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-8-[(5-cyano-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;methyl (9S)-8-[(5-cyano-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate (CID 157164864) is (9S)-8-[(5-carbamoyl-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-8-[(5-cyano-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;methyl (9S)-8-[(5-cyano-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate.

What is the SMILES notation for (9S)-8-[(5-carbamoyl-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-8-[(5-cyano-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;methyl (9S)-8-[(5-cyano-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate?

The canonical SMILES for (9S)-8-[(5-carbamoyl-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-8-[(5-cyano-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;methyl (9S)-8-[(5-cyano-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate is COC(=O)c1ccc2c(n1)N(C(=O)Nc1ccc(C#N)cn1)[C@H]1CCN2C1.N#Cc1ccc(NC(=O)N2c3nc(C(=O)O)ccc3N3CC[C@H]2C3)nc1.NC(=O)c1ccc(NC(=O)N2c3nc(C(=O)O)ccc3N3CC[C@H]2C3)nc1.

What is the InChIKey of (9S)-8-[(5-carbamoyl-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-8-[(5-cyano-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;methyl (9S)-8-[(5-cyano-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate?

The InChIKey is AMUDTHWOCYRSHB-ATYCDDNMSA-N. The full InChI is InChI=1S/C18H16N6O3.C17H16N6O4.C17H14N6O3/c1-27-17(25)13-3-4-14-16(21-13)24(12-6-7-23(14)10-12)18(26)22-15-5-2-11(8-19)9-20-15;18-14(24)9-1-4-13(19-7-9)21-17(27)23-10-5-6-22(8-10)12-3-2-11(16(25)26)20-15(12)23;18-7-10-1-4-14(19-8-10)21-17(26)23-11-5-6-22(9-11)13-3-2-12(16(24)25)20-15(13)23/h2-5,9,12H,6-7,10H2,1H3,(H,20,22,26);1-4,7,10H,5-6,8H2,(H2,18,24)(H,25,26)(H,19,21,27);1-4,8,11H,5-6,9H2,(H,24,25)(H,19,21,26)/t12-;10-;11-/m000/s1.

What are the key properties of (9S)-8-[(5-carbamoyl-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-8-[(5-cyano-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;methyl (9S)-8-[(5-cyano-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate?

(9S)-8-[(5-carbamoyl-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-8-[(5-cyano-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;methyl (9S)-8-[(5-cyano-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate has a molecular weight of 1083.06 g/mol, XLogP of 4.35, 7 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-8-[(5-carbamoyl-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-8-[(5-cyano-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;methyl (9S)-8-[(5-cyano-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate is sourced from PubChem (CID 157164864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).