ethane;2-[(4-methoxyphenyl)methyl]-6-[4-[6-(methylamino)-3-[(3E)-penta-1,3-dien-3-yl]pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxypyridazin-3-one;molecular hydrogen

C32H42N6O3 — CID 142603825

About ethane;2-[(4-methoxyphenyl)methyl]-6-[4-[6-(methylamino)-3-[(3E)-penta-1,3-dien-3-yl]pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxypyridazin-3-one;molecular hydrogen

ethane;2-[(4-methoxyphenyl)methyl]-6-[4-[6-(methylamino)-3-[(3E)-penta-1,3-dien-3-yl]pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxypyridazin-3-one;molecular hydrogen (PubChem CID 142603825) has the molecular formula C32H42N6O3 and a molecular weight of 558.73 g/mol. Its IUPAC name is ethane;2-[(4-methoxyphenyl)methyl]-6-[4-[6-(methylamino)-3-[(3E)-penta-1,3-dien-3-yl]pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxypyridazin-3-one;molecular hydrogen.

Molecular Properties

• Compound Name: ethane;2-[(4-methoxyphenyl)methyl]-6-[4-[6-(methylamino)-3-[(3E)-penta-1,3-dien-3-yl]pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxypyridazin-3-one;molecular hydrogen
• PubChem CID: 142603825
• Molecular Formula: C32H42N6O3
• Molecular Weight: 558.73 g/mol
• Exact Mass: 558.33
• IUPAC Name: ethane;2-[(4-methoxyphenyl)methyl]-6-[4-[6-(methylamino)-3-[(3E)-penta-1,3-dien-3-yl]pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxypyridazin-3-one;molecular hydrogen
• SMILES: C=C/C(=C\C)c1nn(C2CCC(Oc3ccc(=O)n(Cc4ccc(OC)cc4)n3)CC2)c2cc(NC)ncc12.CC.[H][H]
• InChI: InChI=1S/C30H34N6O3.C2H6.H2/c1-5-21(6-2)30-25-18-32-27(31-3)17-26(25)36(34-30)22-9-13-24(14-10-22)39-28-15-16-29(37)35(33-28)19-20-7-11-23(38-4)12-8-20;1-2;/h5-8,11-12,15-18,22,24H,1,9-10,13-14,19H2,2-4H3,(H,31,32);1-2H3;1H/b21-6+
• InChIKey: AXQSVVKKUOAKEX-RXUAEOPJSA-N
• XLogP: 6.51
• TPSA: 96.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.73
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;2-[(4-methoxyphenyl)methyl]-6-[4-[6-(methylamino)-3-[(3E)-penta-1,3-dien-3-yl]pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxypyridazin-3-one;molecular hydrogen?

The IUPAC name of ethane;2-[(4-methoxyphenyl)methyl]-6-[4-[6-(methylamino)-3-[(3E)-penta-1,3-dien-3-yl]pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxypyridazin-3-one;molecular hydrogen (CID 142603825) is ethane;2-[(4-methoxyphenyl)methyl]-6-[4-[6-(methylamino)-3-[(3E)-penta-1,3-dien-3-yl]pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxypyridazin-3-one;molecular hydrogen.

What is the SMILES notation for ethane;2-[(4-methoxyphenyl)methyl]-6-[4-[6-(methylamino)-3-[(3E)-penta-1,3-dien-3-yl]pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxypyridazin-3-one;molecular hydrogen?

The canonical SMILES for ethane;2-[(4-methoxyphenyl)methyl]-6-[4-[6-(methylamino)-3-[(3E)-penta-1,3-dien-3-yl]pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxypyridazin-3-one;molecular hydrogen is C=C/C(=C\C)c1nn(C2CCC(Oc3ccc(=O)n(Cc4ccc(OC)cc4)n3)CC2)c2cc(NC)ncc12.CC.[H][H].

What is the InChIKey of ethane;2-[(4-methoxyphenyl)methyl]-6-[4-[6-(methylamino)-3-[(3E)-penta-1,3-dien-3-yl]pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxypyridazin-3-one;molecular hydrogen?

The InChIKey is AXQSVVKKUOAKEX-RXUAEOPJSA-N. The full InChI is InChI=1S/C30H34N6O3.C2H6.H2/c1-5-21(6-2)30-25-18-32-27(31-3)17-26(25)36(34-30)22-9-13-24(14-10-22)39-28-15-16-29(37)35(33-28)19-20-7-11-23(38-4)12-8-20;1-2;/h5-8,11-12,15-18,22,24H,1,9-10,13-14,19H2,2-4H3,(H,31,32);1-2H3;1H/b21-6+;;.

What are the key properties of ethane;2-[(4-methoxyphenyl)methyl]-6-[4-[6-(methylamino)-3-[(3E)-penta-1,3-dien-3-yl]pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxypyridazin-3-one;molecular hydrogen?

ethane;2-[(4-methoxyphenyl)methyl]-6-[4-[6-(methylamino)-3-[(3E)-penta-1,3-dien-3-yl]pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxypyridazin-3-one;molecular hydrogen has a molecular weight of 558.73 g/mol, XLogP of 6.51, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-[(4-methoxyphenyl)methyl]-6-[4-[6-(methylamino)-3-[(3E)-penta-1,3-dien-3-yl]pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxypyridazin-3-one;molecular hydrogen is sourced from PubChem (CID 142603825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).