6-[4-[3-[4-[[(3R,4R)-3,4-dimethoxypyrrolidin-1-yl]methyl]phenyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylpyridazin-3-one

C32H41N7O4 — CID 138715128

About 6-[4-[3-[4-[[(3R,4R)-3,4-dimethoxypyrrolidin-1-yl]methyl]phenyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylpyridazin-3-one

6-[4-[3-[4-[[(3R,4R)-3,4-dimethoxypyrrolidin-1-yl]methyl]phenyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylpyridazin-3-one (PubChem CID 138715128) has the molecular formula C32H41N7O4 and a molecular weight of 587.73 g/mol. Its IUPAC name is 6-[4-[3-[4-[[(3R,4R)-3,4-dimethoxypyrrolidin-1-yl]methyl]phenyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylpyridazin-3-one.

Molecular Properties

• Compound Name: 6-[4-[3-[4-[[(3R,4R)-3,4-dimethoxypyrrolidin-1-yl]methyl]phenyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylpyridazin-3-one
• PubChem CID: 138715128
• Molecular Formula: C32H41N7O4
• Molecular Weight: 587.73 g/mol
• Exact Mass: 587.32
• IUPAC Name: 6-[4-[3-[4-[[(3R,4R)-3,4-dimethoxypyrrolidin-1-yl]methyl]phenyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylpyridazin-3-one
• SMILES: CCNc1cc2c(cn1)c(-c1ccc(CN3C[C@@H](OC)[C@H](OC)C3)cc1)nn2C1CCC(Oc2ccc(=O)n(C)n2)CC1
• InChI: InChI=1S/C32H41N7O4/c1-5-33-29-16-26-25(17-34-29)32(22-8-6-21(7-9-22)18-38-19-27(41-3)28(20-38)42-4)36-39(26)23-10-12-24(13-11-23)43-30-14-15-31(40)37(2)35-30/h6-9,14-17,23-24,27-28H,5,10-13,18-20H2,1-4H3,(H,33,34)/t23?,24?,27-,28-/m1/s1
• InChIKey: LYUZANVMMLWOOG-HVTYQLKOSA-N
• XLogP: 4.03
• TPSA: 108.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.73
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[4-[[(3R,4R)-3,4-dimethoxypyrrolidin-1-yl]methyl]phenyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylpyridazin-3-one?

The IUPAC name of 6-[4-[3-[4-[[(3R,4R)-3,4-dimethoxypyrrolidin-1-yl]methyl]phenyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylpyridazin-3-one (CID 138715128) is 6-[4-[3-[4-[[(3R,4R)-3,4-dimethoxypyrrolidin-1-yl]methyl]phenyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylpyridazin-3-one.

What is the SMILES notation for 6-[4-[3-[4-[[(3R,4R)-3,4-dimethoxypyrrolidin-1-yl]methyl]phenyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylpyridazin-3-one?

The canonical SMILES for 6-[4-[3-[4-[[(3R,4R)-3,4-dimethoxypyrrolidin-1-yl]methyl]phenyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylpyridazin-3-one is CCNc1cc2c(cn1)c(-c1ccc(CN3C[C@@H](OC)[C@H](OC)C3)cc1)nn2C1CCC(Oc2ccc(=O)n(C)n2)CC1.

What is the InChIKey of 6-[4-[3-[4-[[(3R,4R)-3,4-dimethoxypyrrolidin-1-yl]methyl]phenyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylpyridazin-3-one?

The InChIKey is LYUZANVMMLWOOG-HVTYQLKOSA-N. The full InChI is InChI=1S/C32H41N7O4/c1-5-33-29-16-26-25(17-34-29)32(22-8-6-21(7-9-22)18-38-19-27(41-3)28(20-38)42-4)36-39(26)23-10-12-24(13-11-23)43-30-14-15-31(40)37(2)35-30/h6-9,14-17,23-24,27-28H,5,10-13,18-20H2,1-4H3,(H,33,34)/t23?,24?,27-,28-/m1/s1.

What are the key properties of 6-[4-[3-[4-[[(3R,4R)-3,4-dimethoxypyrrolidin-1-yl]methyl]phenyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylpyridazin-3-one?

6-[4-[3-[4-[[(3R,4R)-3,4-dimethoxypyrrolidin-1-yl]methyl]phenyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylpyridazin-3-one has a molecular weight of 587.73 g/mol, XLogP of 4.03, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-[4-[[(3R,4R)-3,4-dimethoxypyrrolidin-1-yl]methyl]phenyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylpyridazin-3-one is sourced from PubChem (CID 138715128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).