1-[1-(2,4-dichlorophenyl)-2-[1-[(2S)-1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-2,5-dimethylpiperidin-4-yl]pyrrolidin-3-yl]ethyl]-6-[(3R,4S)-4-(2,5-dihydropyrrol-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine

C49H58Cl4N12 — CID 134341379

About 1-[1-(2,4-dichlorophenyl)-2-[1-[(2S)-1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-2,5-dimethylpiperidin-4-yl]pyrrolidin-3-yl]ethyl]-6-[(3R,4S)-4-(2,5-dihydropyrrol-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine

1-[1-(2,4-dichlorophenyl)-2-[1-[(2S)-1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-2,5-dimethylpiperidin-4-yl]pyrrolidin-3-yl]ethyl]-6-[(3R,4S)-4-(2,5-dihydropyrrol-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine (PubChem CID 134341379) has the molecular formula C49H58Cl4N12 and a molecular weight of 956.90 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)-2-[1-[(2S)-1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-2,5-dimethylpiperidin-4-yl]pyrrolidin-3-yl]ethyl]-6-[(3R,4S)-4-(2,5-dihydropyrrol-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine.

Molecular Properties

• Compound Name: 1-[1-(2,4-dichlorophenyl)-2-[1-[(2S)-1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-2,5-dimethylpiperidin-4-yl]pyrrolidin-3-yl]ethyl]-6-[(3R,4S)-4-(2,5-dihydropyrrol-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine
• PubChem CID: 134341379
• Molecular Formula: C49H58Cl4N12
• Molecular Weight: 956.90 g/mol
• Exact Mass: 954.37
• IUPAC Name: 1-[1-(2,4-dichlorophenyl)-2-[1-[(2S)-1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-2,5-dimethylpiperidin-4-yl]pyrrolidin-3-yl]ethyl]-6-[(3R,4S)-4-(2,5-dihydropyrrol-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine
• SMILES: Cc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CC(C)C(N4CCC(CC(c5ccc(Cl)cc5Cl)n5nc(C)c6ncc(N7CC[C@H](N8CC=CC8)[C@H](C)C7)nc65)C4)C[C@@H]3C)cnc12
• InChI: InChI=1S/C49H58Cl4N12/c1-28-25-62(18-14-41(28)60-15-7-8-16-60)44-23-54-47-32(5)59-65(49(47)56-44)43(38-12-10-36(51)22-40(38)53)20-34-13-17-61(27-34)42-19-30(3)63(26-29(42)2)45-24-55-46-31(4)58-64(48(46)57-45)33(6)37-11-9-35(50)21-39(37)52/h7-12,21-24,28-30,33-34,41-43H,13-20,25-27H2,1-6H3/t28-,29?,30+,33?,34?,41+,42?,43?/m1/s1
• InChIKey: SXXZBJMFHKCPPG-HEDUFROTSA-N
• XLogP: 10.50
• TPSA: 100.16 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	956.90
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichlorophenyl)-2-[1-[(2S)-1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-2,5-dimethylpiperidin-4-yl]pyrrolidin-3-yl]ethyl]-6-[(3R,4S)-4-(2,5-dihydropyrrol-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine?

The IUPAC name of 1-[1-(2,4-dichlorophenyl)-2-[1-[(2S)-1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-2,5-dimethylpiperidin-4-yl]pyrrolidin-3-yl]ethyl]-6-[(3R,4S)-4-(2,5-dihydropyrrol-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine (CID 134341379) is 1-[1-(2,4-dichlorophenyl)-2-[1-[(2S)-1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-2,5-dimethylpiperidin-4-yl]pyrrolidin-3-yl]ethyl]-6-[(3R,4S)-4-(2,5-dihydropyrrol-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine.

What is the SMILES notation for 1-[1-(2,4-dichlorophenyl)-2-[1-[(2S)-1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-2,5-dimethylpiperidin-4-yl]pyrrolidin-3-yl]ethyl]-6-[(3R,4S)-4-(2,5-dihydropyrrol-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine?

The canonical SMILES for 1-[1-(2,4-dichlorophenyl)-2-[1-[(2S)-1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-2,5-dimethylpiperidin-4-yl]pyrrolidin-3-yl]ethyl]-6-[(3R,4S)-4-(2,5-dihydropyrrol-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine is Cc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CC(C)C(N4CCC(CC(c5ccc(Cl)cc5Cl)n5nc(C)c6ncc(N7CC[C@H](N8CC=CC8)[C@H](C)C7)nc65)C4)C[C@@H]3C)cnc12.

What is the InChIKey of 1-[1-(2,4-dichlorophenyl)-2-[1-[(2S)-1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-2,5-dimethylpiperidin-4-yl]pyrrolidin-3-yl]ethyl]-6-[(3R,4S)-4-(2,5-dihydropyrrol-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine?

The InChIKey is SXXZBJMFHKCPPG-HEDUFROTSA-N. The full InChI is InChI=1S/C49H58Cl4N12/c1-28-25-62(18-14-41(28)60-15-7-8-16-60)44-23-54-47-32(5)59-65(49(47)56-44)43(38-12-10-36(51)22-40(38)53)20-34-13-17-61(27-34)42-19-30(3)63(26-29(42)2)45-24-55-46-31(4)58-64(48(46)57-45)33(6)37-11-9-35(50)21-39(37)52/h7-12,21-24,28-30,33-34,41-43H,13-20,25-27H2,1-6H3/t28-,29?,30+,33?,34?,41+,42?,43?/m1/s1.

What are the key properties of 1-[1-(2,4-dichlorophenyl)-2-[1-[(2S)-1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-2,5-dimethylpiperidin-4-yl]pyrrolidin-3-yl]ethyl]-6-[(3R,4S)-4-(2,5-dihydropyrrol-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine?

1-[1-(2,4-dichlorophenyl)-2-[1-[(2S)-1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-2,5-dimethylpiperidin-4-yl]pyrrolidin-3-yl]ethyl]-6-[(3R,4S)-4-(2,5-dihydropyrrol-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine has a molecular weight of 956.90 g/mol, XLogP of 10.50, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2,4-dichlorophenyl)-2-[1-[(2S)-1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-2,5-dimethylpiperidin-4-yl]pyrrolidin-3-yl]ethyl]-6-[(3R,4S)-4-(2,5-dihydropyrrol-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine is sourced from PubChem (CID 134341379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).