(9S)-5-N,5-N-dimethyl-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;propane;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid

C37H43N11O5 — CID 159003380

About (9S)-5-N,5-N-dimethyl-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;propane;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid

(9S)-5-N,5-N-dimethyl-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;propane;(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 159003380) has the molecular formula C37H43N11O5 and a molecular weight of 721.82 g/mol. Its IUPAC name is (9S)-5-N,5-N-dimethyl-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;propane;(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: (9S)-5-N,5-N-dimethyl-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;propane;(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: 159003380
• Molecular Formula: C37H43N11O5
• Molecular Weight: 721.82 g/mol
• Exact Mass: 721.34
• IUPAC Name: (9S)-5-N,5-N-dimethyl-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;propane;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid
• SMILES: CCC.CN(C)C(=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/C18H20N6O2.C16H15N5O3.C3H8/c1-22(2)17(25)13-6-7-14-16(20-13)24(12-8-10-23(14)11-12)18(26)21-15-5-3-4-9-19-15;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;1-3-2/h3-7,9,12H,8,10-11H2,1-2H3,(H,19,21,26);1-5,7,10H,6,8-9H2,(H,22,23)(H,17,19,24);3H2,1-2H3/t12-;10-;/m00./s1
• InChIKey: JRPSAGHDZWEJLT-BBLGEKMZSA-N
• XLogP: 5.03
• TPSA: 180.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.82
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (9S)-5-N,5-N-dimethyl-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;propane;(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 (9S)-5-N,5-N-dimethyl-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;propane;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid (CID 159003380) is (9S)-5-N,5-N-dimethyl-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;propane;(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 (9S)-5-N,5-N-dimethyl-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;propane;(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 (9S)-5-N,5-N-dimethyl-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;propane;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid is CCC.CN(C)C(=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 (9S)-5-N,5-N-dimethyl-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;propane;(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 JRPSAGHDZWEJLT-BBLGEKMZSA-N. The full InChI is InChI=1S/C18H20N6O2.C16H15N5O3.C3H8/c1-22(2)17(25)13-6-7-14-16(20-13)24(12-8-10-23(14)11-12)18(26)21-15-5-3-4-9-19-15;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;1-3-2/h3-7,9,12H,8,10-11H2,1-2H3,(H,19,21,26);1-5,7,10H,6,8-9H2,(H,22,23)(H,17,19,24);3H2,1-2H3/t12-;10-;/m00./s1.

What are the key properties of (9S)-5-N,5-N-dimethyl-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;propane;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid?

(9S)-5-N,5-N-dimethyl-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;propane;(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 721.82 g/mol, XLogP of 5.03, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-5-N,5-N-dimethyl-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;propane;(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 159003380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).