1-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propan-2-ol;(2S)-1-[[4-[(1R,7S)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propan-2-ol;(2S)-1-[[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propan-2-ol

C66H75N15O3 — CID 157436254

About 1-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propan-2-ol;(2S)-1-[[4-[(1R,7S)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propan-2-ol;(2S)-1-[[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propan-2-ol

1-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propan-2-ol;(2S)-1-[[4-[(1R,7S)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propan-2-ol;(2S)-1-[[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propan-2-ol (PubChem CID 157436254) has the molecular formula C66H75N15O3 and a molecular weight of 1126.43 g/mol. Its IUPAC name is 1-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propan-2-ol;(2S)-1-[[4-[(1R,7S)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propan-2-ol;(2S)-1-[[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propan-2-ol.

Molecular Properties

• Compound Name: 1-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propan-2-ol;(2S)-1-[[4-[(1R,7S)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propan-2-ol;(2S)-1-[[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propan-2-ol
• PubChem CID: 157436254
• Molecular Formula: C66H75N15O3
• Molecular Weight: 1126.43 g/mol
• Exact Mass: 1125.62
• IUPAC Name: 1-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propan-2-ol;(2S)-1-[[4-[(1R,7S)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propan-2-ol;(2S)-1-[[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propan-2-ol
• SMILES: Cc1cccc(-c2nc3n(c2-c2ccnc(NCC(C)O)c2)C2CCC3C2)n1.Cc1cccc(-c2nc3n(c2-c2ccnc(NC[C@H](C)O)c2)[C@@H]2CC[C@H]3C2)n1.Cc1cccc(-c2nc3n(c2-c2ccnc(NC[C@H](C)O)c2)[C@H]2CC[C@@H]3C2)n1
• InChI: InChI=1S/3C22H25N5O/c3*1-13-4-3-5-18(25-13)20-21(27-17-7-6-16(10-17)22(27)26-20)15-8-9-23-19(11-15)24-12-14(2)28/h3*3-5,8-9,11,14,16-17,28H,6-7,10,12H2,1-2H3,(H,23,24)/t14-,16+,17-;14-,16-,17+;/m00./s1
• InChIKey: BRDGOZSXQVPJJT-UMIVWDJNSA-N
• XLogP: 11.79
• TPSA: 227.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1126.43
LogP ≤ 5	11.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propan-2-ol;(2S)-1-[[4-[(1R,7S)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propan-2-ol;(2S)-1-[[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propan-2-ol?

The IUPAC name of 1-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propan-2-ol;(2S)-1-[[4-[(1R,7S)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propan-2-ol;(2S)-1-[[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propan-2-ol (CID 157436254) is 1-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propan-2-ol;(2S)-1-[[4-[(1R,7S)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propan-2-ol;(2S)-1-[[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propan-2-ol.

What is the SMILES notation for 1-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propan-2-ol;(2S)-1-[[4-[(1R,7S)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propan-2-ol;(2S)-1-[[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propan-2-ol?

The canonical SMILES for 1-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propan-2-ol;(2S)-1-[[4-[(1R,7S)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propan-2-ol;(2S)-1-[[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propan-2-ol is Cc1cccc(-c2nc3n(c2-c2ccnc(NCC(C)O)c2)C2CCC3C2)n1.Cc1cccc(-c2nc3n(c2-c2ccnc(NC[C@H](C)O)c2)[C@@H]2CC[C@H]3C2)n1.Cc1cccc(-c2nc3n(c2-c2ccnc(NC[C@H](C)O)c2)[C@H]2CC[C@@H]3C2)n1.

What is the InChIKey of 1-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propan-2-ol;(2S)-1-[[4-[(1R,7S)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propan-2-ol;(2S)-1-[[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propan-2-ol?

The InChIKey is BRDGOZSXQVPJJT-UMIVWDJNSA-N. The full InChI is InChI=1S/3C22H25N5O/c3*1-13-4-3-5-18(25-13)20-21(27-17-7-6-16(10-17)22(27)26-20)15-8-9-23-19(11-15)24-12-14(2)28/h3*3-5,8-9,11,14,16-17,28H,6-7,10,12H2,1-2H3,(H,23,24)/t14-,16+,17-;14-,16-,17+;/m00./s1.

What are the key properties of 1-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propan-2-ol;(2S)-1-[[4-[(1R,7S)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propan-2-ol;(2S)-1-[[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propan-2-ol?

1-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propan-2-ol;(2S)-1-[[4-[(1R,7S)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propan-2-ol;(2S)-1-[[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propan-2-ol has a molecular weight of 1126.43 g/mol, XLogP of 11.79, 15 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propan-2-ol;(2S)-1-[[4-[(1R,7S)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propan-2-ol;(2S)-1-[[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propan-2-ol is sourced from PubChem (CID 157436254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).