1-(6-methoxy-5-methyl-3-pyridinyl)-3-[1-[(1S)-1-(1-methylpiperidin-4-yl)ethyl]pyrazol-4-yl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole;1-(6-methoxy-5-methyl-3-pyridinyl)-3-[1-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]pyrazol-4-yl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole

C50H68N12O4 — CID 167546273

About 1-(6-methoxy-5-methyl-3-pyridinyl)-3-[1-[(1S)-1-(1-methylpiperidin-4-yl)ethyl]pyrazol-4-yl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole;1-(6-methoxy-5-methyl-3-pyridinyl)-3-[1-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]pyrazol-4-yl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole

1-(6-methoxy-5-methyl-3-pyridinyl)-3-[1-[(1S)-1-(1-methylpiperidin-4-yl)ethyl]pyrazol-4-yl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole;1-(6-methoxy-5-methyl-3-pyridinyl)-3-[1-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]pyrazol-4-yl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole (PubChem CID 167546273) has the molecular formula C50H68N12O4 and a molecular weight of 901.17 g/mol. Its IUPAC name is 1-(6-methoxy-5-methyl-3-pyridinyl)-3-[1-[(1S)-1-(1-methylpiperidin-4-yl)ethyl]pyrazol-4-yl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole;1-(6-methoxy-5-methyl-3-pyridinyl)-3-[1-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]pyrazol-4-yl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole.

Molecular Properties

• Compound Name: 1-(6-methoxy-5-methyl-3-pyridinyl)-3-[1-[(1S)-1-(1-methylpiperidin-4-yl)ethyl]pyrazol-4-yl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole;1-(6-methoxy-5-methyl-3-pyridinyl)-3-[1-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]pyrazol-4-yl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole
• PubChem CID: 167546273
• Molecular Formula: C50H68N12O4
• Molecular Weight: 901.17 g/mol
• Exact Mass: 900.55
• IUPAC Name: 1-(6-methoxy-5-methyl-3-pyridinyl)-3-[1-[(1S)-1-(1-methylpiperidin-4-yl)ethyl]pyrazol-4-yl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole;1-(6-methoxy-5-methyl-3-pyridinyl)-3-[1-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]pyrazol-4-yl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole
• SMILES: COc1ncc(-n2nc(-c3cnn([C@@H](C)C4CCN(C)CC4)c3)c3c2CCOCC3)cc1C.COc1ncc(-n2nc(-c3cnn([C@H](C)C4CCN(C)CC4)c3)c3c2CCOCC3)cc1C
• InChI: InChI=1S/2C25H34N6O2/c2*1-17-13-21(15-26-25(17)32-4)31-23-8-12-33-11-7-22(23)24(28-31)20-14-27-30(16-20)18(2)19-5-9-29(3)10-6-19/h2*13-16,18-19H,5-12H2,1-4H3/t2*18-/m10/s1
• InChIKey: BVGXPMSCAMBMHY-JJMXQKMNSA-N
• XLogP: 6.93
• TPSA: 140.46 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.17
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxy-5-methyl-3-pyridinyl)-3-[1-[(1S)-1-(1-methylpiperidin-4-yl)ethyl]pyrazol-4-yl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole;1-(6-methoxy-5-methyl-3-pyridinyl)-3-[1-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]pyrazol-4-yl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole?

The IUPAC name of 1-(6-methoxy-5-methyl-3-pyridinyl)-3-[1-[(1S)-1-(1-methylpiperidin-4-yl)ethyl]pyrazol-4-yl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole;1-(6-methoxy-5-methyl-3-pyridinyl)-3-[1-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]pyrazol-4-yl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole (CID 167546273) is 1-(6-methoxy-5-methyl-3-pyridinyl)-3-[1-[(1S)-1-(1-methylpiperidin-4-yl)ethyl]pyrazol-4-yl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole;1-(6-methoxy-5-methyl-3-pyridinyl)-3-[1-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]pyrazol-4-yl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole.

What is the SMILES notation for 1-(6-methoxy-5-methyl-3-pyridinyl)-3-[1-[(1S)-1-(1-methylpiperidin-4-yl)ethyl]pyrazol-4-yl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole;1-(6-methoxy-5-methyl-3-pyridinyl)-3-[1-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]pyrazol-4-yl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole?

The canonical SMILES for 1-(6-methoxy-5-methyl-3-pyridinyl)-3-[1-[(1S)-1-(1-methylpiperidin-4-yl)ethyl]pyrazol-4-yl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole;1-(6-methoxy-5-methyl-3-pyridinyl)-3-[1-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]pyrazol-4-yl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole is COc1ncc(-n2nc(-c3cnn([C@@H](C)C4CCN(C)CC4)c3)c3c2CCOCC3)cc1C.COc1ncc(-n2nc(-c3cnn([C@H](C)C4CCN(C)CC4)c3)c3c2CCOCC3)cc1C.

What is the InChIKey of 1-(6-methoxy-5-methyl-3-pyridinyl)-3-[1-[(1S)-1-(1-methylpiperidin-4-yl)ethyl]pyrazol-4-yl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole;1-(6-methoxy-5-methyl-3-pyridinyl)-3-[1-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]pyrazol-4-yl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole?

The InChIKey is BVGXPMSCAMBMHY-JJMXQKMNSA-N. The full InChI is InChI=1S/2C25H34N6O2/c2*1-17-13-21(15-26-25(17)32-4)31-23-8-12-33-11-7-22(23)24(28-31)20-14-27-30(16-20)18(2)19-5-9-29(3)10-6-19/h2*13-16,18-19H,5-12H2,1-4H3/t2*18-/m10/s1.

What are the key properties of 1-(6-methoxy-5-methyl-3-pyridinyl)-3-[1-[(1S)-1-(1-methylpiperidin-4-yl)ethyl]pyrazol-4-yl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole;1-(6-methoxy-5-methyl-3-pyridinyl)-3-[1-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]pyrazol-4-yl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole?

1-(6-methoxy-5-methyl-3-pyridinyl)-3-[1-[(1S)-1-(1-methylpiperidin-4-yl)ethyl]pyrazol-4-yl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole;1-(6-methoxy-5-methyl-3-pyridinyl)-3-[1-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]pyrazol-4-yl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole has a molecular weight of 901.17 g/mol, XLogP of 6.93, 10 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-methoxy-5-methyl-3-pyridinyl)-3-[1-[(1S)-1-(1-methylpiperidin-4-yl)ethyl]pyrazol-4-yl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole;1-(6-methoxy-5-methyl-3-pyridinyl)-3-[1-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]pyrazol-4-yl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole is sourced from PubChem (CID 167546273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).