ethyl 3-[(3S)-1-[(3S,4R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidin-3-yl]propanoate

C30H40Cl2N6O2 — CID 134339531

About ethyl 3-[(3S)-1-[(3S,4R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidin-3-yl]propanoate

ethyl 3-[(3S)-1-[(3S,4R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidin-3-yl]propanoate (PubChem CID 134339531) has the molecular formula C30H40Cl2N6O2 and a molecular weight of 587.60 g/mol. Its IUPAC name is ethyl 3-[(3S)-1-[(3S,4R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidin-3-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[(3S)-1-[(3S,4R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidin-3-yl]propanoate
• PubChem CID: 134339531
• Molecular Formula: C30H40Cl2N6O2
• Molecular Weight: 587.60 g/mol
• Exact Mass: 586.26
• IUPAC Name: ethyl 3-[(3S)-1-[(3S,4R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidin-3-yl]propanoate
• SMILES: CCOC(=O)CC[C@@H]1CCCN([C@@H]2CCN(c3cnc4c(C)nn([C@H](C)c5ccc(Cl)cc5Cl)c4n3)C[C@@H]2C)C1
• InChI: InChI=1S/C30H40Cl2N6O2/c1-5-40-28(39)11-8-22-7-6-13-36(18-22)26-12-14-37(17-19(26)2)27-16-33-29-20(3)35-38(30(29)34-27)21(4)24-10-9-23(31)15-25(24)32/h9-10,15-16,19,21-22,26H,5-8,11-14,17-18H2,1-4H3/t19-,21+,22-,26+/m0/s1
• InChIKey: XJKVQFDJKPJAPQ-GGISIDAXSA-N
• XLogP: 6.32
• TPSA: 76.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.60
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3S)-1-[(3S,4R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidin-3-yl]propanoate?

The IUPAC name of ethyl 3-[(3S)-1-[(3S,4R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidin-3-yl]propanoate (CID 134339531) is ethyl 3-[(3S)-1-[(3S,4R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidin-3-yl]propanoate.

What is the SMILES notation for ethyl 3-[(3S)-1-[(3S,4R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidin-3-yl]propanoate?

The canonical SMILES for ethyl 3-[(3S)-1-[(3S,4R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidin-3-yl]propanoate is CCOC(=O)CC[C@@H]1CCCN([C@@H]2CCN(c3cnc4c(C)nn([C@H](C)c5ccc(Cl)cc5Cl)c4n3)C[C@@H]2C)C1.

What is the InChIKey of ethyl 3-[(3S)-1-[(3S,4R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidin-3-yl]propanoate?

The InChIKey is XJKVQFDJKPJAPQ-GGISIDAXSA-N. The full InChI is InChI=1S/C30H40Cl2N6O2/c1-5-40-28(39)11-8-22-7-6-13-36(18-22)26-12-14-37(17-19(26)2)27-16-33-29-20(3)35-38(30(29)34-27)21(4)24-10-9-23(31)15-25(24)32/h9-10,15-16,19,21-22,26H,5-8,11-14,17-18H2,1-4H3/t19-,21+,22-,26+/m0/s1.

What are the key properties of ethyl 3-[(3S)-1-[(3S,4R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidin-3-yl]propanoate?

ethyl 3-[(3S)-1-[(3S,4R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidin-3-yl]propanoate has a molecular weight of 587.60 g/mol, XLogP of 6.32, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[(3S)-1-[(3S,4R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidin-3-yl]propanoate is sourced from PubChem (CID 134339531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).